PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 1A9X CARBAMOYL PHOSPHATE SYNTHETASE: CAUGHT IN THE ACT OF GLUTAMINE HYDROLYSIS 1998-04-14 1998-10-21 Thoden, J.B.,Miran, S.G.,Phillips, J.C.,Howard, A.J.,Raushel, F.M.,Holden, H.M. Carbamoyl phosphate synthetase: caught in the act of glutamine hydrolysis. Biochemistry 1998 37 8825 8831 4EUG 10508390 Crystallographic and Enzymatic Studies of an Active Site Variant H187Q of Escherichia Coli Uracil DNA Glycosylase: Crystal Structures of Mutant H187Q and its Uracil Complex 1998-12-27 1999-07-23 Drohat, A.C.,Xiao, G.,Tordova, M.,Jagadeesh, J.,Pankiewicz, K.W.,Watanabe, K.A.,Gilliland, G.L.,Stivers, J.T. Heteronuclear NMR and crystallographic studies of wild-type and H187Q Escherichia coli uracil DNA glycosylase: electrophilic catalysis of uracil expulsion by a neutral histidine 187. Biochemistry 1999 38 11876 11886 1QU9 10595546 1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI 1999-07-07 1999-12-01 Volz, K. A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli Protein Sci. 1999 8 2428 2437 1FAK HUMAN TISSUE FACTOR COMPLEXED WITH COAGULATION FACTOR VIIA INHIBITED WITH A BPTI-MUTANT 1998-12-28 1999-12-03 Zhang, E.,St Charles, R.,Tulinsky, A. Structure of extracellular tissue factor complexed with factor VIIa inhibited with a BPTI mutant. J.Mol.Biol. 1999 285 2089 2104 4NOS 10074942 HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR 1999-02-03 2000-02-04 Fischmann, T.O.,Hruza, A.,Niu, X.D.,Fossetta, J.D.,Lunn, C.A.,Dolphin, E.,Prongay, A.J.,Reichert, P.,Lundell, D.J.,Narula, S.K.,Weber, P.C. Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation. Nat.Struct.Biol. 1999 6 233 242 1D2I 10655616 CRYSTAL STRUCTURE OF RESTRICTION ENDONUCLEASE BGLII COMPLEXED WITH DNA 16-MER 1999-09-23 2000-02-21 Lukacs, C.M.,Kucera, R.,Schildkraut, I.,Aggarwal, A.K. Understanding the immutability of restriction enzymes: crystal structure of BglII and its DNA substrate at 1.5 A resolution. Nat.Struct.Biol. 2000 7 134 140 2GWX 10198642 MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS 1999-03-11 2000-03-11 Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V. Molecular recognition of fatty acids by peroxisome proliferator-activated receptors. Mol.Cell 1999 3 397 403 1GWX 10198642 MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS 1999-03-17 2000-03-17 Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V. Molecular recognition of fatty acids by peroxisome proliferator-activated receptors. Mol.Cell 1999 3 397 403 3GWX 10198642 MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS 1999-04-26 2000-04-26 Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V. Molecular recognition of fatty acids by peroxisome proliferator-activated receptors. Mol.Cell 1999 3 397 403 1DBF 10818343 CHORISMATE MUTASE FROM BACILLUS SUBTILIS AT 1.30 ANGSTROM 1999-11-02 2000-06-07 Ladner, J.E.,Reddy, P.,Davis, A.,Tordova, M.,Howard, A.J.,Gilliland, G.L. The 1.30 A resolution structure of the Bacillus subtilis chorismate mutase catalytic homotrimer. Acta Crystallogr.,Sect.D 2000 56 673 683 1QE0 10493797 CRYSTAL STRUCTURE OF APO S. AUREUS HISTIDYL-TRNA SYNTHETASE 1999-07-12 2000-07-12 Qiu, X.,Janson, C.A.,Blackburn, M.N.,Chhohan, I.K.,Hibbs, M.,Abdel-Meguid, S.S. Cooperative structural dynamics and a novel fidelity mechanism in histidyl-tRNA synthetases. Biochemistry 1999 38 12296 12304 1F0J 10846163 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B 2000-05-16 2000-07-26 Xu, R.X.,Hassell, A.M.,Vanderwall, D.,Lambert, M.H.,Holmes, W.D.,Luther, M.A.,Rocque, W.J.,Milburn, M.V.,Zhao, Y.,Ke, H.,Nolte, R.T. Atomic structure of PDE4: insights into phosphodiesterase mechanism and specificity. Science 2000 288 1822 1825 1QKK 11344129 Crystal structure of the receiver domain and linker region of DctD from Sinorhizobium meliloti 1999-07-23 2000-07-30 Meyer, M.G.,Park, S.,Zeringue, L.,Staley, M.,McKinstry, M.,Kaufman, R.I.,Zhang, H.,Yan, D.,Yennawar, N.,Yennawar, H.,Farber, G.K.,Nixon, B.T. A dimeric two-component receiver domain inhibits the sigma54-dependent ATPase in DctD. Faseb J. 2001 15 1326 1328 1ET1 10837469 CRYSTAL STRUCTURE OF HUMAN PARATHYROID HORMONE 1-34 AT 0.9 A RESOLUTION 2000-04-12 2000-09-06 Jin, L.,Briggs, S.L.,Chandrasekhar, S.,Chirgadze, N.Y.,Clawson, D.K.,Schevitz, R.W.,Smiley, D.L.,Tashjian, A.H.,Zhang, F. Crystal structure of human parathyroid hormone 1-34 at 0.9-A resolution. J.Biol.Chem. 2000 275 27238 27244 1QTN 10508785 CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE 1999-06-28 2000-09-20 Watt, W.,Koeplinger, K.A.,Mildner, A.M.,Heinrikson, R.L.,Tomasselli, A.G.,Watenpaugh, K.D. The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Structure Fold.Des. 1999 7 1135 1143 1D7X 10639284 CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR. 1999-10-20 2000-10-23 Cheng, M.,De, B.,Almstead, N.G.,Pikul, S.,Dowty, M.E.,Dietsch, C.R.,Dunaway, C.M.,Gu, F.,Hsieh, L.C.,Janusz, M.J.,Taiwo, Y.O.,Natchus, M.G.,Hudlicky, T.,Mandel, M. Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold. J.Med.Chem. 1999 42 5426 5436 1GG4 11090285 CRYSTAL STRUCTURE OF ESCHERICHIA COLI UDPMURNAC-TRIPEPTIDE D-ALANYL-D-ALANINE-ADDING ENZYME (MURF) AT 2.3 ANGSTROM RESOLUTION 2000-07-12 2000-12-20 Yan, Y.,Munshi, S.,Leiting, B.,Anderson, M.S.,Chrzas, J.,Chen, Z. Crystal structure of Escherichia coli UDPMurNAc-tripeptide d-alanyl-d-alanine-adding enzyme (MurF) at 2.3 A resolution. J.Mol.Biol. 2000 304 435 445 1C6V 10669606 SIV INTEGRASE (CATALYTIC DOMAIN + DNA BIDING DOMAIN COMPRISING RESIDUES 50-293) MUTANT WITH PHE 185 REPLACED BY HIS (F185H) 1999-12-21 2000-12-27 Chen, Z.,Yan, Y.,Munshi, S.,Li, Y.,Zugay-Murphy, J.,Xu, B.,Witmer, M.,Felock, P.,Wolfe, A.,Sardana, V.,Emini, E.A.,Hazuda, D.,Kuo, L.C. X-ray structure of simian immunodeficiency virus integrase containing the core and C-terminal domain (residues 50-293)--an initial glance of the viral DNA binding platform. J.Mol.Biol. 2000 296 521 533 1HN9 10593943 CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III 2000-12-07 2000-12-27 Qiu, X.,Janson, C.A.,Konstantinidis, A.K.,Nwagwu, S.,Silverman, C.,Smith, W.W.,Khandekar, S.,Lonsdale, J.,Abdel-Meguid, S.S. Crystal structure of beta-ketoacyl-acyl carrier protein synthase III. A key condensing enzyme in bacterial fatty acid biosynthesis. J.Biol.Chem. 1999 274 36465 36471 1HND 11243824 CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III-COA COMPLEX 2000-12-07 2000-12-27 Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K. Refined structures of beta-ketoacyl-acyl carrier protein synthase III. J.Mol.Biol. 2001 307 341 356 1HNJ 11243824 CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + MALONYL-COA 2000-12-07 2000-12-27 Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K. Refined structures of beta-ketoacyl-acyl carrier protein synthase III. J.Mol.Biol. 2001 307 341 356 1HNK 11243824 CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III, APO TETRAGONAL FORM 2000-12-07 2000-12-27 Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K. Refined structures of beta-ketoacyl-acyl carrier protein synthase III. J.Mol.Biol. 2001 307 341 356 1FVV 11141566 THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR 2000-09-20 2001-01-17 Davis, S.T.,Benson, B.G.,Bramson, H.N.,Chapman, D.E.,Dickerson, S.H.,Dold, K.M.,Eberwein, D.J.,Edelstein, M.,Frye, S.V.,Gampe Jr, R.T.,Griffin, R.J.,Harris, P.A.,Hassell, A.M.,Holmes, W.D.,Hunter, R.N.,Knick, V.B.,Lackey, K.,Lovejoy, B.,Luzzio, M.J.,Murray, D.,Parker, P.,Rocque, W.J.,Shewchuk, L.,Veal, J.M.,Walker, D.H.,Kuyper, L.F. Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors. Science 2001 291 134 137 1FM6 10882139 THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETERODIMER OF THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESPECTIVELY BOUND WITH 9-CIS RETINOIC ACID AND ROSIGLITAZONE AND CO-ACTIVATOR PEPTIDES. 2000-08-16 2001-02-16 Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Miller, A.B.,Bledsoe, R.K.,Milburn, M.V.,Kliewer, S.A.,Willson, T.M.,Xu, H.E. 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Protein Sci. 2000 9 2085 2093 1HSK 11327854 CRYSTAL STRUCTURE OF S. AUREUS MURB 2000-12-27 2001-03-14 Benson, T.E.,Harris, M.S.,Choi, G.H.,Cialdella, J.I.,Herberg, J.T.,Martin Jr., J.P.,Baldwin, E.T. A structural variation for MurB: X-ray crystal structure of Staphylococcus aureus UDP-N-acetylenolpyruvylglucosamine reductase (MurB). Biochemistry 2001 40 2340 2350 1I37 11320241 CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH DIHYDROTESTOSTERONE 2001-02-13 2001-03-21 Sack, J.S.,Kish, K.F.,Wang, C.,Attar, R.M.,Kiefer, S.E.,An, Y.,Wu, G.Y.,Scheffler, J.E.,Salvati, M.E.,Krystek Jr., S.R.,Weinmann, R.,Einspahr, H.M. Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone. Proc.Natl.Acad.Sci.USA 2001 98 4904 4909 1I38 11320241 CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH DIHYDROTESTOSTERONE 2001-02-13 2001-03-21 Sack, J.S.,Kish, K.F.,Wang, C.,Attar, R.M.,Kiefer, S.E.,An, Y.,Wu, G.Y.,Scheffler, J.E.,Salvati, M.E.,Krystek Jr., S.R.,Weinmann, R.,Einspahr, H.M. Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone. Proc.Natl.Acad.Sci.USA 2001 98 4904 4909 1FW9 11455603 CHORISMATE LYASE WITH BOUND PRODUCT 2000-09-22 2001-03-22 Gallagher, D.T.,Mayhew, M.,Holden, M.J.,Howard, A.,Kim, K.J.,Vilker, V.L. The crystal structure of chorismate lyase shows a new fold and a tightly retained product. Proteins 2001 44 304 311 1HQH 11258880 CRYSTAL STRUCTURE OF THE BINUCLEAR MANGANESE METALLOENZYME ARGINASE COMPLEXED WITH NOR-N-HYDROXY-L-ARGININE 2000-12-16 2001-04-04 Cox, J.D.,Cama, E.,Colleluori, D.M.,Pethe, S.,Boucher, J.L.,Mansuy, D.,Ash, D.E.,Christianson, D.W. Mechanistic and metabolic inferences from the binding of substrate analogues and products to arginase. Biochemistry 2001 40 2689 26701 1I0G 11222771 1.45 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-FLUOROETHYL THYMINE IN PLACE OF T6, MEDIUM NA-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0J 11222771 1.06 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-3'-METHYLENEPHOSPHONATE (T23) THYMINE IN PLACE OF T6, HIGH CS-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0K 11222771 1.05 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM CS-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0M 11222771 1.05 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-FLUOROETHYL THYMINE IN PLACE OF T6, HIGH RB-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0N 11222771 1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM RB-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0O 11222771 1.6 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-3'-METHYLENEPHOSPHONATE THYMINE IN PLACE OF T6, HIGH K-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments Nucleic Acids Res. 2001 29 1208 1215 1I0P 11222771 1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)], MEDIUM K-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0Q 11222771 1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM NA-SALT 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1I0T 11222771 0.6 A STRUCTURE OF Z-DNA CGCGCG 2001-01-29 2001-04-04 Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M. Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments. Nucleic Acids Res. 2001 29 1208 1215 1G1U 10970886 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN IN TETRAMER IN THE ABSENCE OF LIGAND 2000-10-13 2001-04-25 Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Wisely, G.B.,Milburn, M.V.,Xu, H.E. Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix. Genes Dev. 2000 14 2229 2241 1G5Y 10970886 THE 2.0 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN TETRAMER IN THE PRESENCE OF A NON-ACTIVATING RETINOIC ACID ISOMER. 2000-11-02 2001-05-02 Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Wisely, G.B.,Milburn, M.V.,Xu, H.E. Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix. Genes Dev. 2000 14 2229 2241 1G5Y 10970886 THE 2.0 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN TETRAMER IN THE PRESENCE OF A NON-ACTIVATING RETINOIC ACID ISOMER. 2000-11-02 2001-05-02 Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Wisely, G.B.,Milburn, M.V.,Xu, H.E. Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix. Genes Dev. 2000 14 2229 2241 1IAU 11325591 HUMAN GRANZYME B IN COMPLEX WITH AC-IEPD-CHO 2001-03-23 2001-05-02 Rotonda, J.,Garcia-Calvo, M.,Bull, H.G.,Geissler, W.M.,McKeever, B.M.,Willoughby, C.A.,Thornberry, N.A.,Becker, J.W. The three-dimensional structure of human granzyme B compared to caspase-3, key mediators of cell death with cleavage specificity for aspartic acid in P1. Chem.Biol. 2001 8 357 368 1G81 11455603 CHORISMATE LYASE WITH BOUND PRODUCT, ORTHORHOMBIC CRYSTAL FORM 2000-11-15 2001-05-15 Gallagher, D.T.,Mayhew, M.,Holden, M.J.,Howard, A.,Kim, K.J.,Vilker, V.L. The crystal structure of chorismate lyase shows a new fold and a tightly retained product. Proteins 2001 44 304 311 1G7F 11341829 HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496 2000-11-10 2001-06-06 Bleasdale, J.E.,Ogg, D.,Palazuk, B.J.,Jacob, C.S.,Swanson, M.L.,Wang, X.Y.,Thompson, D.P.,Conradi, R.A.,Mathews, W.R.,Laborde, A.L.,Stuchly, C.W.,Heijbel, A.,Bergdahl, K.,Bannow, C.A.,Smith, C.W.,Svensson, C.,Liljebris, C.,Schostarez, H.J.,May, P.D.,Stevens, F.C.,Larsen, S.D. Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action. Biochemistry 2001 40 5642 5654 1JF0 The Crystal Structure of Obelin from Obelia geniculata at 1.82 A Resolution 2001-06-19 2001-07-11 Deng, L.,Vysotski, E.,Liu, Z.-J.,Markova, S.,Lee, J.,Rose, J.,Wang, B.-C. The Crystal Structure of Obelin from Obelia geniculata at 1.82 Angstrom Resolution To be Published 0 0 0 0 1I3H 11453694 CONCANAVALIN A-DIMANNOSE STRUCTURE 2001-02-15 2001-07-25 Sanders, D.A.,Moothoo, D.N.,Raftery, J.,Howard, A.J.,Helliwell, J.R.,Naismith, J.H. The 1.2 A resolution structure of the Con A-dimannose complex. J.Mol.Biol. 2001 310 875 884 1JJE 11390410 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A BIARYL SUCCINIC ACID INHIBITOR (11) 2001-07-04 2001-07-25 Toney, J.H.,Hammond, G.G.,Fitzgerald, P.M.,Sharma, N.,Balkovec, J.M.,Rouen, G.P.,Olson, S.H.,Hammond, M.L.,Greenlee, M.L.,Gao, Y.D. Succinic acids as potent inhibitors of plasmid-borne IMP-1 metallo-beta-lactamase. 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Amino Acid Residues in the Nicotinamide Binding Site Contribute to Catalysis by Horse Liver Alcohol Dehydrogenase Biochemistry 2003 42 2907 2915 1NL4 12657284 Crystal Structure of Rat Farnesyl Transferase in Complex With A Potent Biphenyl Inhibitor 2003-01-06 2003-02-11 Curtin, M.L.,Florjancic, A.S.,Cohen, J.,Gu, W.-J.,Frost, D.J.,Muchmore, S.W.,Sham, H.L. Novel and Selective Imidazole-containing Biphenyl Inhibitors of Protein Farnesyltransferase BIOORG.MED.CHEM.LETT. 2003 13 1367 1371 1N52 12434151 Cap Binding Complex 2002-11-04 2003-02-18 Calero, G.,Wilson, K.,Ly, T.,Rios-Steiner, J.,Clardy, J.,Cerione, R. Structural basis of m7GpppG binding to the nuclear cap-binding protein complex. Nat.Struct.Biol. 2002 9 912 917 1J85 12596263 Structure of YibK from Haemophilus influenzae (HI0766), a truncated sequence homolog of tRNA (guanosine-2'-O-) methyltransferase (SpoU) 2001-05-20 2003-02-25 Lim, K.,Zhang, H.,Tempcyzk, A.,Krajewski, W.,Bonander, N.,Toedt, J.,Howard, A.,Eisenstein, E.,Herzberg, O. Structure of the YibK methyltransferase from Haemophilus influenzae (HI0766): A cofactor bound at a site formed by a knot Proteins 2003 51 56 67 1LF6 12614608 CRYSTAL STRUCTURE OF BACTERIAL GLUCOAMYLASE 2002-04-10 2003-02-25 Aleshin, A.E.,Feng, P.-H.,Honzatko, R.B.,Reilly, P.J. Crystal structure and evolution of prokaryotic glucoamylase J.Mol.Biol. 2003 327 61 73 1MXI 12596263 Structure of YibK from Haemophilus influenzae (HI0766): a Methyltransferase with a Cofactor Bound at a Site Formed by a Knot 2002-10-02 2003-02-25 Lim, K.,Zhang, H.,Tempczyk, A.,Krajewski, W.,Bonander, N.,Toedt, J.,Howard, A.,Eisenstein, E.,Herzberg, O. 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The refined crystal structure of augmenter of liver regeneration INT.UNION CRYST.(MEETING) 1999 1 293 293 1J7G 12571243 Structure of YihZ from Haemophilus influenzae (HI0670), a D-Tyr-tRNA(Tyr) deacylase 2001-05-16 2003-04-22 Lim, K.,Tempczyk, A.,Bonander, N.,Toedt, J.,Howard, A.,Einsenstein, E.,Herzberg, O. A Catalytic Mechanism for D-Tyr-tRNATyr Deacylase Based on the Crystal Structure of Hemophilus influenzae HI0670 J.Biol.Chem. 2003 278 13496 13502 1NQG 12652322 OUTER MEMBRANE COBALAMIN TRANSPORTER (BTUB) FROM E. COLI, WITH BOUND CALCIUM 2003-01-21 2003-04-29 CHIMENTO, D.P.,MOHANTY, A.K.,KADNER, R.J.,WIENER, M.C. Substrate-induced transmembrane signaling in the cobalamin transporter BtuB Nat.Struct.Biol. 2003 10 394 401 1P4O 14501110 Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution. 2003-04-23 2003-04-29 Munshi, S.,Hall, D.L.,Kornienko, M.,Darke, P.L.,Kuo, L.C. Structure of apo, unactivated insulin-like growth factor-1 receptor kinase at 1.5 A resolution. Acta Crystallogr.,Sect.D 2003 59 1725 1730 1MFP 12699381 E. coli Enoyl Reductase in complex with NAD and SB611113 2002-08-13 2003-05-06 Seefeld, M.A.,Miller, W.H.,Newlander, K.A.,Burgess, W.J.,DeWolf Jr., W.E.,Elkins, P.A.,Head, M.S.,Jakas, D.R.,Janson, C.A.,Keller, P.M.,Manley, P.J.,Moore, T.D.,Payne, D.J.,Pearson, S.,Polizzi, B.J.,Qiu, X.,Rittenhouse, S.F.,Uzinskas, I.N.,Wallis, N.G.,Huffman, W.F. 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The Crystal Structure, Mutagenesis, and Activity Studies Reveal that Patatin Is a Lipid Acyl Hydrolase with a Ser-Asp Catalytic Dyad Biochemistry 2003 42 6696 6708 1PDU 12809604 Ligand-binding domain of Drosophila orphan nuclear receptor DHR38 2003-05-20 2003-06-10 Baker, K.D.,Shewchuk, L.M.,Korlova, T.,Makishima, M.,Hassell, A.M.,Wisely, B.,Caravella, J.A.,Lambert, M.H.,Reinking, J.L.,Krause, H.,Thummel, C.S.,Wilson, T.M.,Mangelsdorf, D.J. The Drosophila orphan nuclear receptor DHR38 mediates an atypical ecdysteroid signaling pathway. Cell(Cambridge,Mass.) 2003 113 731 742 1JOP 16077096 YHCH protein (HI0227) 2001-07-30 2003-06-17 Teplyakov, A.,Obmolova, G.,Toedt, J.,Galperin, M.Y.,Gilliland, G.L. Crystal structure of the bacterial YhcH protein indicates a role in sialic acid catabolism. J.Bacteriol. 2005 187 5520 5527 1J9A OLIGORIBONUCLEASE 2001-05-24 2003-06-24 Bonander, N.,Tordova, M.,Ladner, J.E.,Eisenstein, E.,Gilliland, G.L. 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Crystal structure of the Escherichia coli Tas protein, an NADP(H)-dependent aldo-keto reductase PROTEINS: STRUCT.,FUNCT.,GENET 2003 53 323 325 1P1I 12832758 Crystal structure of the NAD+-bound 1L-myo-inositol 1-phosphate synthase 2003-04-12 2003-07-08 Jin, X.,Geiger, J.H. Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase. Acta Crystallogr.,Sect.D 2003 59 1154 1164 1P1J 12832758 Crystal structure of the 1L-myo-inositol 1-phosphate synthase complexed with NADH 2003-04-12 2003-07-08 Jin, X.,Geiger, J.H. Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase. Acta Crystallogr.,Sect.D 2003 59 1154 1164 1P1K 12832758 Crystal structure of the 1L-myo-inositol 1-phosphate synthase complexed with NADH in the presence of EDTA 2003-04-12 2003-07-08 Jin, X.,Geiger, J.H. Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase. 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Novel structure and nucleotide binding properties of HI1480 from Haemophilus influenzae: a protein with no known sequence homologues PROTEINS: STRUCT.,FUNCT.,GENET 2004 56 564 571 1MWW THE STRUCTURE OF THE HYPOTHETICAL PROTEIN HI1388.1 FROM HAEMOPHILUS INFLUENZAE REVEALS A TAUTOMERASE/MIF FOLD 2002-10-01 2003-11-18 Lehmann, C.,Pullalarevu, S.,Krajewski, W.,Galkin, A.,Howard, A.,Herzberg, O. Structure of the Hypothetical Protein HI1388.1 from Haemophilus influenzae To be Published 0 0 0 0 1MWQ 15779043 Structure of HI0828, a Hypothetical Protein from Haemophilus influenzae with a Putative Active-Site Phosphohistidine 2002-09-30 2003-11-25 Willis, M.A.,Song, F.,Zhuang, Z.,Krajewski, W.,Chalamasetty, V.R.,Reddy, P.,Howard, A.,Dunaway-Mariano, D.,Herzberg, O. 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Crystal structure of putative transcription regulator SCO7704 from Streptomyces coelicor To be Published 0 0 0 0 2BDL 16376075 Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor 2005-10-20 2006-03-21 Barrett, D.G.,Catalano, J.G.,Deaton, D.N.,Hassell, A.M.,Long, S.T.,Miller, A.B.,Miller, L.R.,Ray, J.A.,Samano, V.,Shewchuk, L.M.,Wells-Knecht, K.J.,Willard Jr., D.H.,Wright, L.L. Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg.Med.Chem.Lett. 2006 16 1735 1739 2FO1 16530045 Crystal Structure of the CSL-Notch-Mastermind ternary complex bound to DNA 2006-01-12 2006-03-21 Wilson, J.J.,Kovall, R.A. Crystal structure of the CSL-Notch-Mastermind ternary complex bound to DNA. Cell(Cambridge,Mass.) 2006 124 985 996 2BKS 15837327 crystal structure of Renin-PF00074777 complex 2005-02-18 2006-04-05 Powell, N.A.,Clay, E.H.,Holsworth, D.D.,Bryant, J.W.,Ryan, J.M.,Jalaie, M.,Zhang, E.,Edmunds, J.J. Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett. 2005 15 2371 0 2GIV Human MYST histone acetyltransferase 1 2006-03-29 2006-04-11 Wu, H.,Min, J.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of Human MYST histone acetyltransferase 1 in complex with acetylcoenzyme A To be Published 0 0 0 0 2G01 16527482 Pyrazoloquinolones as Novel, Selective JNK1 inhibitors 2006-02-10 2006-04-18 Liu, M.,Xin, Z.,Clampit, J.E.,Wang, S.,Gum, R.J.,Haasch, D.L.,Trevillyan, J.M.,Abad-Zapatero, C.,Fry, E.H.,Sham, H.L.,Liu, G. Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors. Bioorg.Med.Chem.Lett. 2006 16 2590 2594 2GL8 Human Retinoic acid receptor RXR-gamma ligand-binding domain 2006-04-04 2006-04-18 Schuetz, A.,Min, J.R.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Edwards, A.M.,Arrowsmith, C.H.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of Human Retinoic acid receptor RXR-gamma ligand-binding domain. To be Published 0 0 0 0 2EWP 16307879 Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domaind with tamoxifen analog GSK5182 2005-11-04 2006-05-09 Chao, E.Y.,Collins, J.L.,Gaillard, S.,Miller, A.B.,Wang, L.,Orband-Miller, L.A.,Nolte, R.T.,McDonnell, D.P.,Willson, T.M.,Zuercher, W.J. Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma. Bioorg.Med.Chem.Lett. 2006 16 821 824 2GTR Human chromodomain Y-like protein 2006-04-28 2006-05-09 Antoshenko, T.,Min, J.,Wu, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of Human chromodomain Y-like Protein. To be Published 0 0 0 0 2GAF 16678106 Crystal Structure of the Vaccinia Polyadenylate Polymerase Heterodimer (apo form) 2006-03-08 2006-05-16 Moure, C.M.,Bowman, B.R.,Gershon, P.D.,Quiocho, F.A. Crystal structures of the vaccinia virus polyadenylate polymerase heterodimer: insights into ATP selectivity and processivity. Mol.Cell 2006 22 339 349 2GBK 16647719 Crystal Structure of the 9-10 MoaD Insertion Mutant of Ubiquitin 2006-03-10 2006-05-16 Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D. Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis. J.Mol.Biol. 2006 359 390 402 2GBM 16647719 Crystal Structure of the 35-36 8 Glycine Insertion Mutant of Ubiquitin 2006-03-10 2006-05-16 Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D. Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis. J.Mol.Biol. 2006 359 390 402 2GBN 16647719 Crystal Structure of the 35-36 8 Glycine Insertion Mutant of Ubiquitin 2006-03-10 2006-05-16 Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D. Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis. J.Mol.Biol. 2006 359 390 402 2GBR 16647719 Crystal Structure of the 35-36 MoaD Insertion Mutant of Ubiquitin 2006-03-10 2006-05-16 Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D. Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis. J.Mol.Biol. 2006 359 390 402 2GLK 16707576 High-resolution study of D-Xylose isomerase, 0.94A resolution. 2006-04-05 2006-05-16 Katz, A.K.,Li, X.,Carrell, H.L.,Hanson, B.L.,Langan, P.,Coates, L.,Schoenborn, B.P.,Glusker, J.P.,Bunick, G.J. Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa 2006 103 8342 8347 2GV9 16638752 Crystal structure of the Herpes Simplex virus type 1 DNA polymerase 2006-05-02 2006-05-16 Liu, S.,Knafels, J.D.,Chang, J.S.,Waszak, G.A.,Baldwin, E.T.,Deibel, M.R.,Thomsen, D.R.,Homa, F.L.,Wells, P.A.,Tory, M.C.,Poorman, R.A.,Gao, H.,Qiu, X.,Seddon, A.P. Crystal structure of the herpes simplex virus 1 DNA polymerase. J.Biol.Chem. 2006 281 18193 18200 2GFV 16710421 Structure of E. coli FabF (KASII) C163Q mutant 2006-03-23 2006-05-23 Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B. Platensimycin is a selective FabF inhibitor with potent antibiotic properties. Nature 2006 441 358 361 2GFW 16710421 Structure of wild type E. coli FabF (KASII) 2006-03-23 2006-05-23 Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B. Platensimycin is a selective FabF inhibitor with potent antibiotic properties. Nature 2006 441 358 361 2GFX 16710421 Structure of E. coli FabF(C163Q) in complex with Platensimycin 2006-03-23 2006-05-23 Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B. Platensimycin is a selective FabF inhibitor with potent antibiotic properties. Nature 2006 441 358 361 2GQF Crystal structure of flavoprotein HI0933 from Haemophilus influenzae Rd 2006-04-20 2006-05-30 Mulichak, A.M.,Patskovsky, Y.,Keefe, L.J.,Almo, S.C. Crystal structure of hypothetical flavoprotein HI0933 from Haemophilus influenzae Rd. To be Published 0 0 0 0 2GMX 16759099 Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity 2006-04-07 2006-06-06 Szczepankiewicz, B.G.,Kosogof, C.,Nelson, L.T.,Liu, G.,Liu, B.,Zhao, H.,Serby, M.D.,Xin, Z.,Liu, M.,Gum, R.J.,Haasch, D.L.,Wang, S.,Clampit, J.E.,Johnson, E.F.,Lubben, T.H.,Stashko, M.A.,Olejniczak, E.T.,Sun, C.,Dorwin, S.A.,Haskins, K.,Abad-Zapatero, C.,Fry, E.H.,Hutchins, C.W.,Sham, H.L.,Rondinone, C.M.,Trevillyan, J.M. Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity. J.Med.Chem. 2006 49 3563 3580 2FS4 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring 2006-01-20 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G1N 16480874 Ketopiperazine-based renin inhibitors: Optimization of the ""C"" ring 2006-02-14 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-based renin inhibitors: Optimization of the ""C"" ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G1O 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-14 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G1R 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 2006-02-14 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G1S 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 2006-02-14 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G1Y 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G21 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G22 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G24 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G26 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2G27 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring 2006-02-15 2006-06-13 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring BIOORG.MED.CHEM.LETT. 2006 16 2500 2504 2GG0 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GG2 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GG3 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GG7 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GG8 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GG9 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GGB 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2GGC 17120228 Novel bacterial methionine aminopeptidase inhibitors 2006-03-23 2006-06-13 Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A. Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors. Proteins 2007 66 538 546 2H00 Human methyltransferase 10 domain containing protein 2006-05-12 2006-06-13 Wu, H.,Min, J.,Zeng, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of Human methyltransferase 10 domain containing protein. To be Published 0 0 0 0 2H04 16759857 Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors 2006-05-13 2006-06-13 Amarasinghe, K.K.,Evdokimov, A.G.,Xu, K.,Clark, C.M.,Maier, M.B.,Srivastava, A.,Colson, A.O.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Pokross, M.E.,Gray, J.L.,Peters, K.G. Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta. Bioorg.Med.Chem.Lett. 2006 16 4252 4256 2H16 Structure of human ADP-ribosylation factor-like 5 (ARL5) 2006-05-16 2006-06-13 Rabeh, W.M.,Tempel, W.,Yaniw, D.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H. Structure of human ADP-ribosylation factor-like 5 (ARL5) To be Published 0 0 0 0 2H17 Structure of human ADP-ribosylation factor-like 5 (ARL5) 2006-05-16 2006-06-13 Rabeh, W.M.,Tempel, W.,Yaniw, D.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H. Structure of human ADP-ribosylation factor-like 5 (ARL5) To be Published 0 0 0 0 2G20 16480874 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 2006-02-15 2006-06-20 Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Edmunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S. 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X-ray crystallographic structure of the angiogenesis inhibitor, angiostatin, bound to a peptide from the group A streptococcal surface protein PAM Biochemistry 2006 45 11052 11060 2F9I 16460018 Crystal Structure of the carboxyltransferase subunit of ACC from Staphylococcus aureus 2005-12-05 2006-12-05 Bilder, P.,Lightle, S.,Bainbridge, G.,Ohren, J.,Finzel, B.,Sun, F.,Holley, S.,Al-Kassim, L.,Spessard, C.,Melnick, M.,Newcomer, M.,Waldrop, G.L. The structure of the carboxyltransferase component of acetyl-coA carboxylase reveals a zinc-binding motif unique to the bacterial enzyme. Biochemistry 2006 45 1712 1722 2HEJ 17034817 Crystal structure of 17alpha-hydroxysteroid dehydrogenase in complex with NADP(H) in a closed conformation 2006-06-21 2006-12-05 Faucher, F.,Pereira de Jesus-Tran, K.,Cantin, L.,Luu-The, V.,Labrie, F.,Breton, R. Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme. J.Mol.Biol. 2006 364 747 763 2IKU 17113558 Crystal Structure of Human Renin Complexed with Inhibitors 2006-10-02 2006-12-05 Sarver, R.W.,Peevers, J.,Cody, W.L.,Ciske, F.L.,Dyer, J.,Emerson, S.D.,Hagadorn, J.C.,Holsworth, D.D.,Jalaie, M.,Kaufman, M.,Mastronardi, M.,McConnell, P.,Powell, N.A.,Quin, J.,Van Huis, C.A.,Zhang, E.,Mochalkin, I. Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem. 2007 360 30 40 2IL2 17113558 Crystal Structure of Human Renin Complexed with Inhibitor 2006-10-02 2006-12-05 Sarver, R.W.,Peevers, J.,Cody, W.L.,Ciske, F.L.,Dyer, J.,Emerson, S.D.,Hagadorn, J.C.,Holsworth, D.D.,Jalaie, M.,Kaufman, M.,Mastronardi, M.,McConnell, P.,Powell, N.A.,Quin, J.,Van Huis, C.A.,Zhang, E.,Mochalkin, I. Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem. 2007 360 30 40 2NYU Crystal Structure of Human FtsJ homolog 2 (E.coli) protein in complex with S-adenosylmethionine 2006-11-21 2006-12-05 Wu, H.,Dong, A.,Zeng, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of Human FtsJ homolog 2 (E.coli) protein in complex with AdoMet To be Published 0 0 0 0 2F9Y 16460018 The Crystal Structure of The Carboxyltransferase Subunit of ACC from Escherichia coli 2005-12-06 2006-12-12 Bilder, P.,Lightle, S.,Bainbridge, G.,Ohren, J.,Finzel, B.,Sun, F.,Holley, S.,Al-Kassim, L.,Spessard, C.,Melnick, M.,Newcomer, M.,Waldrop, G.L. The Structure of the Carboxyltransferase Component of Acetyl-CoA Carboxylase Reveals a Zinc-Binding Motif Unique to the Bacterial Enzyme(,). Biochemistry 2006 45 1712 1722 2FLL 16615915 Ternary complex of human DNA polymerase iota with DNA and dTTP 2006-01-06 2006-12-12 Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K. An incoming nucleotide imposes an anti to syn conformational change on the templating purine in the human DNA polymerase-iota active site. Structure 2006 14 749 755 2I03 17034148 Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279) 2006-08-09 2006-12-12 Madar, D.J.,Kopecka, H.,Pireh, D.,Yong, H.,Pei, Z.,Li, X.,Wiedeman, P.E.,Djuric, S.W.,Von Geldern, T.W.,Fickes, M.G.,Bhagavatula, L.,McDermott, T.,Wittenberger, S.,Richards, S.J.,Longenecker, K.L.,Stewart, K.D.,Lubben, T.H.,Ballaron, S.J.,Stashko, M.A.,Long, M.A.,Wells, H.,Zinker, B.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Polakowski, J.,Segreti, J.,Reinhart, G.A.,Fryer, R.M.,Sham, H.L.,Trevillyan, J.M. Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes. J.Med.Chem. 2006 49 6416 6420 2ISV 17166851 Structure of Giardia fructose-1,6-biphosphate aldolase in complex with phosphoglycolohydroxamate 2006-10-18 2006-12-12 Galkin, A.,Kulakova, L.,Melamud, E.,Li, L.,Wu, C.,Mariano, P.,Dunaway-Mariano, D.,Nash, T.E.,Herzberg, O. Characterization, kinetics, and crystal structures of fructose-1,6-bisphosphate aldolase from the human parasite, Giardia lamblia. J.Biol.Chem. 2007 282 4859 4867 2O1Z Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155) 2006-11-29 2006-12-12 DONG, A.,TEMPEL, W.,QIU, W.,LEW, J.,WERNIMONT, A.K.,LIN, Y.H.,HASSANALI, A.,MELONE, M.,ZHAO, Y.,NORDLUND, P.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Sundstrom, M.,Bochkarev, A.,Hui, R.,Artz, J.D.,Amani, M. Crystal structure of Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155) To be Published 0 0 0 0 2I1J 17134719 Moesin from Spodoptera frugiperda at 2.1 angstroms resolution 2006-08-14 2006-12-19 Li, Q.,Nance, M.R.,Kulikauskas, R.,Nyberg, K.,Fehon, R.,Karplus, P.A.,Bretscher, A.,Tesmer, J.J. Self-masking in an Intact ERM-merlin Protein: An Active Role for the Central alpha-Helical Domain. J.Mol.Biol. 2007 365 1446 1459 2I1K 17134719 Moesin from Spodoptera frugiperda reveals the coiled-coil domain at 3.0 angstrom resolution 2006-08-14 2006-12-19 Li, Q.,Nance, M.R.,Kulikauskas, R.,Nyberg, K.,Fehon, R.,Karplus, P.A.,Bretscher, A.,Tesmer, J.J. Self-masking in an Intact ERM-merlin Protein: An Active Role for the Central alpha-Helical Domain. J.Mol.Biol. 2007 365 1446 1459 2FYY 17082594 The role of T cell receptor alpha genes in directing human MHC restriction 2006-02-08 2006-12-26 Miles, J.J.,Borg, N.A.,Brennan, R.M.,Tynan, F.E.,Kjer-Nielsen, L.,Silins, S.L.,Bell, M.J.,Burrows, J.M.,McCluskey, J.,Rossjohn, J.,Burrows, S.R. TCR alpha genes direct MHC restriction in the potent human T cell response to a class I-bound viral epitope. J Immunol. 2006 177 6804 6814 2FZ3 17082594 The role of T cell receptor alpha genes in directing human MHC restriction 2006-02-09 2006-12-26 Miles, J.J.,Borg, N.A.,Brennan, R.M.,Tynan, F.E.,Kjer-Nielsen, L.,Silins, S.L.,Bell, M.J.,Burrows, J.M.,McCluskey, J.,Rossjohn, J.,Burrows, S.R. TCR alpha genes direct MHC restriction in the potent human T cell response to a class I-bound viral epitope. J Immunol. 2006 177 6804 6814 2OB0 Human MAK3 homolog in complex with Acetyl-CoA 2006-12-18 2006-12-26 Schuetz, A.,Walker, J.R.,Antoshenko, T.,Wu, H.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. Structure of Human MAK3 homolog To be Published 0 0 0 0 2OB4 22496338 Human Ubiquitin-Conjugating Enzyme CDC34 2006-12-18 2006-12-26 Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S. A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics 2012 11 329 341 2I6A 17154503 Human Adenosine Kinase in Complex With 5'-Deoxy-5-Iodotubercidin 2006-08-28 2007-01-02 Muchmore, S.W.,Smith, R.A.,Stewart, A.O.,Cowart, M.D.,Gomtsyan, A.,Matulenko, M.A.,Yu, H.,Severin, J.M.,Bhagwat, S.S.,Lee, C.H.,Kowaluk, E.A.,Jarvis, M.F.,Jakob, C.L. Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes. J.Med.Chem. 2006 49 6726 6731 2I6B 17154503 Human Adenosine Kinase in Complex with An Acetylinic Inhibitor 2006-08-28 2007-01-02 Muchmore, S.W.,Smith, R.A.,Stewart, A.O.,Cowart, M.D.,Gomtsyan, A.,Matulenko, M.A.,Yu, H.,Severin, J.M.,Bhagwat, S.S.,Lee, C.H.,Kowaluk, E.A.,Jarvis, M.F.,Jakob, C.L. Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes. J.Med.Chem. 2006 49 6726 6731 2O8P 21853016 Crystal structure of a putative 14-3-3 protein from Cryptosporidium parvum, cgd7_2470 2006-12-12 2007-01-09 Brokx, S.J.,Wernimont, A.K.,Dong, A.,Wasney, G.A.,Lin, Y.H.,Lew, J.,Vedadi, M.,Lee, W.H.,Hui, R. Characterization of 14-3-3 proteins from Cryptosporidium parvum. Plos One 2011 6 0 0 2O8J 20084102 Human euchromatic histone methyltransferase 2 2006-12-12 2007-01-16 Wu, H.,Min, J.,Lunin, V.V.,Antoshenko, T.,Dombrovski, L.,Zeng, H.,Allali-Hassani, A.,Campagna-Slater, V.,Vedadi, M.,Arrowsmith, C.H.,Plotnikov, A.N.,Schapira, M. Structural biology of human H3K9 methyltransferases Plos One 2010 5 0 0 2GVF 16730985 HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021 2006-05-02 2007-01-23 Arasappan, A.,Njoroge, F.G.,Chen, K.X.,Venkatraman, S.,Parekh, T.N.,Gu, H.,Pichardo, J.,Butkiewicz, N.,Prongay, A.,Madison, V.,Girijavallabhan, V. P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease. Bioorg.Med.Chem.Lett. 2006 16 3960 3965 2HIZ 17046251 Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor 2006-06-29 2007-01-23 Freskos, J.N.,Fobian, Y.M.,Benson, T.E.,Bienkowski, M.J.,Brown, D.L.,Emmons, T.L.,Heintz, R.,Laborde, A.,McDonald, J.J.,Mischke, B.V.,Molyneaux, J.M.,Moon, J.B.,Mullins, P.B.,Bryan Prince, D.,Paddock, D.J.,Tomasselli, A.G.,Winterrowd, G. Design of potent inhibitors of human beta-secretase. Part 1. Bioorg.Med.Chem.Lett. 2007 17 73 77 2HM1 17049233 Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) 2006-07-10 2007-01-23 Freskos, J.N.,Fobian, Y.M.,Benson, T.E.,Moon, J.B.,Bienkowski, M.J.,Brown, D.L.,Emmons, T.L.,Heintz, R.,Laborde, A.,McDonald, J.J.,Mischke, B.V.,Molyneaux, J.M.,Mullins, P.B.,Bryan Prince, D.,Paddock, D.J.,Tomasselli, A.G.,Winterrowd, G. Design of potent inhibitors of human beta-secretase. Part 2. Bioorg.Med.Chem.Lett. 2007 17 78 81 2IRW 17110106 Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor 2006-10-16 2007-01-23 Patel, J.R.,Shuai, Q.,Dinges, J.,Winn, M.,Pliushchev, M.,Fung, S.,Monzon, K.,Chiou, W.,Wang, J.,Pan, L.,Wagaw, S.,Engstrom, K.,Kerdesky, F.A.,Longenecker, K.,Judge, R.,Qin, W.,Imade, H.M.,Stolarik, D.,Beno, D.W.,Brune, M.,Chovan, L.E.,Sham, H.L.,Jacobson, P.,Link, J.T. Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation. Bioorg.Med.Chem.Lett. 2007 17 750 755 2OBD 17237796 Crystal Structure of Cholesteryl Ester Transfer Protein 2006-12-18 2007-01-23 Qiu, X.,Mistry, A.,Ammirati, M.J.,Chrunyk, B.A.,Clark, R.W.,Cong, Y.,Culp, J.S.,Danley, D.E.,Freeman, T.B.,Geoghegan, K.F.,Griffor, M.C.,Hawrylik, S.J.,Hayward, C.M.,Hensley, P.,Hoth, L.R.,Karam, G.A.,Lira, M.E.,Lloyd, D.B.,McGrath, K.M.,Stutzman-Engwall, K.J.,Subashi, A.K.,Subashi, T.A.,Thompson, J.F.,Wang, I.K.,Zhao, H.,Seddon, A.P. Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules. Nat.Struct.Mol.Biol. 2007 14 106 113 2FTD 16509577 Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound 2006-01-24 2007-01-30 Yamashita, D.S.,Marquis, R.W.,Xie, R.,Nidamarthy, S.D.,Oh, H.J.,Jeong, J.U.,Erhard, K.F.,Ward, K.W.,Roethke, T.J.,Smith, B.R.,Cheng, H.Y.,Geng, X.,Lin, F.,Offen, P.H.,Wang, B.,Nevins, N.,Head, M.S.,Haltiwanger, R.C.,Narducci Sarjeant, A.A.,Liable-Sands, L.M.,Zhao, B.,Smith, W.W.,Janson, C.A.,Gao, E.,Tomaszek, T.,McQueney, M.,James, I.E.,Gress, C.J.,Zembryki, D.L.,Lark, M.W.,Veber, D.F. Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J.Med.Chem. 2006 49 1597 1612 2O4D Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa 2006-12-04 2007-01-30 McGrath, T.E.,Battaile, K.,Kisselman, G.,Romanov, V.,Wu-Brown, J.,Virag, C.,Ng, I.,Kimber, M.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y. Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa To be Published 0 0 0 0 2OBA Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase 2006-12-18 2007-01-30 McGrath, T.E.,Kisselman, G.,Battaile, K.,Romanov, V.,Wu-Brown, J.,Guthrie, J.,Virag, C.,Mansoury, K.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y. Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase TO BE PUBLISHED 0 0 0 0 2OKV 17264083 c-Myc DNA Unwinding Element Binding Protein 2007-01-17 2007-01-30 Kemp, M.,Bae, B.,Yu, J.P.,Ghosh, M.,Leffak, M.,Nair, S.K. Structure and Function of the c-myc DNA-unwinding Element-binding Protein DUE-B. J.Biol.Chem. 2007 282 10441 10448 2OLM ArfGap domain of HIV-1 Rev binding protein 2007-01-19 2007-01-30 Tong, Y.,Tempel, W.,Shen, L.,Dimov, S.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.,Structural Genomics Consortium (SGC) ArfGap domain of HIV-1 Rev binding protein To be Published 0 0 0 0 2NVE 17223530 Soluble domain of Rieske Iron Sulfur Protein 2006-11-12 2007-02-06 Kolling, D.J.,Brunzelle, J.S.,Lhee, S.,Crofts, A.R.,Nair, S.K. Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters. Structure 2007 15 29 38 2NVG 17223530 Soluble domain of Rieske Iron Sulfur protein. 2006-11-12 2007-02-06 Kolling, D.J.,Brunzelle, J.S.,Lhee, S.,Crofts, A.R.,Nair, S.K. Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters. Structure 2007 15 29 38 2FXD 17537865 X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632) 2006-02-04 2007-02-20 Klei, H.E.,Kish, K.,Lin, P.F.,Guo, Q.,Friborg, J.,Rose, R.E.,Zhang, Y.,Goldfarb, V.,Langley, D.R.,Wittekind, M.,Sheriff, S. X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir. J.Virol. 2007 81 9525 9535 2IQG 17300163 Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE) 2006-10-13 2007-02-27 Maillard, M.C.,Hom, R.K.,Benson, T.E.,Moon, J.B.,Mamo, S.,Bienkowski, M.,Tomasselli, A.G.,Woods, D.D.,Prince, D.B.,Paddock, D.J.,Emmons, T.L.,Tucker, J.A.,Dappen, M.S.,Brogley, L.,Thorsett, E.D.,Jewett, N.,Sinha, S.,John, V. Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase. J.Med.Chem. 2007 50 776 781 2NW2 17259989 Crystal structure of ELS4 TCR at 1.4A 2006-11-14 2007-02-27 Tynan, F.E.,Reid, H.H.,Kjer-Nielsen, L.,Miles, J.J.,Wilce, M.C.,Kostenko, L.,Borg, N.A.,Williamson, N.A.,Beddoe, T.,Purcell, A.W.,Burrows, S.R.,McCluskey, J.,Rossjohn, J. A T cell receptor flattens a bulged antigenic peptide presented by a major histocompatibility complex class I molecule Nat.Immunol. 2007 8 268 276 2NX5 17259989 Crystal structure of ELS4 TCR bound to HLA-B*3501 presenting EBV peptide EPLPQGQLTAY at 1.7A 2006-11-16 2007-02-27 Tynan, F.E.,Reid, H.H.,Kjer-Nielsen, L.,Miles, J.J.,Wilce, M.C.,Kostenko, L.,Borg, N.A.,Williamson, N.A.,Beddoe, T.,Purcell, A.W.,Burrows, S.R.,McCluskey, J.,Rossjohn, J. A T cell receptor flattens a bulged antigenic peptide presented by a major histocompatibility complex class I molecule Nat.Immunol. 2007 8 268 276 2OAE 17276063 Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31 2006-12-15 2007-02-27 Backes, B.J.,Longenecker, K.,Hamilton, G.L.,Stewart, K.,Lai, C.,Kopecka, H.,von Geldern, T.W.,Madar, D.J.,Pei, Z.,Lubben, T.H.,Zinker, B.A.,Tian, Z.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Black-Schaefer, C.,Sham, H.L.,Trevillyan, J.M. Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit. Bioorg.Med.Chem.Lett. 2007 17 2005 2012 2OH2 Ternary Complex of Human DNA Polymerase 2007-01-09 2007-02-27 Lone, S.,Townson, S.A.,Uljon, S.N.,Johnson, R.E.,Brahma, A.,Nair, D.T.,Prakash, S.,Prakash, L.,Aggarwal, A.K. Ternary complex of the catalytic core of human DNA polymerase Kappa with DNA and dTT To be Published 0 0 0 0 2OQ0 Crystal Structure of the First HIN-200 Domain of Interferon-Inducible Protein 16 2007-01-30 2007-02-27 Liao, J.C.C.,Lam, R.,Ravichandran, M.,Ma, J.,Tempel, W.,Chirgadze, N.Y.,Arrowsmith, C.H. Crystal Structure of the First HIN-200 Domain of Interferon-Inducible Protein 16 To be Published 0 0 0 0 2OU2 Acetyltransferase domain of Human HIV-1 Tat interacting protein, 60kDa, isoform 3 2007-02-09 2007-02-27 Wu, H.,Min, J.,Dombrovski, L.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The Crystal Structure of acetyltransferase domain of Human HIV-1 Tat interacting protein in complex with acetylcoenzyme A. To be Published 0 0 0 0 2OW9 17623656 Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor 2007-02-15 2007-02-27 Johnson, A.R.,Pavlovsky, A.G.,Ortwine, D.F.,Prior, F.,Man, C.F.,Bornemeier, D.A.,Banotai, C.A.,Mueller, W.T.,McConnell, P.,Yan, C.,Baragi, V.,Lesch, C.,Roark, W.H.,Wilson, M.,Datta, K.,Guzman, R.,Han, H.K.,Dyer, R.D. Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem. 2007 282 27781 27791 2OGZ 17239592 Crystal structure of DPP-IV complexed with Lilly aryl ketone inhibitor 2007-01-09 2007-03-06 Sheehan, S.M.,Mest, H.J.,Watson, B.M.,Klimkowski, V.J.,Timm, D.E.,Cauvin, A.,Parsons, S.H.,Shi, Q.,Canada, E.J.,Wiley, M.R.,Ruehter, G.,Evers, B.,Petersen, S.,Blaszczak, L.C.,Pulley, S.R.,Margolis, B.J.,Wishart, G.N.,Renson, B.,Hankotius, D.,Mohr, M.,Zechel, J.C.,Michael Kalbfleisch, J.,Dingess-Hammond, E.A.,Boelke, A.,Weichert, A.G. Discovery of non-covalent dipeptidyl peptidase IV inhibitors which induce a conformational change in the active site. Bioorg.Med.Chem.Lett. 2007 17 1765 1768 2OVY 17228859 Crystal structure of the catalytic domain of rat phosphodiesterase 10A 2007-02-15 2007-03-06 Chappie, T.A.,Humphrey, J.M.,Allen, M.P.,Estep, K.G.,Fox, C.B.,Lebel, L.A.,Liras, S.,Marr, E.S.,Menniti, F.S.,Pandit, J.,Schmidt, C.J.,Tu, M.,Williams, R.D.,Yang, F.V. Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem. 2007 50 182 185 2OZU Crystal structure of human MYST histone acetyltransferase 3 in complex with acetylcoenzyme A 2007-02-27 2007-03-13 Wu, H.,Min, J.,Dombrovski, L.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. The crystal structure of human MYST histone acetyltransferase 3 in complex with acetylcoenzyme A To be Published 0 0 0 0 2GBW 17349044 Crystal Structure of Biphenyl 2,3-Dioxygenase from Sphingomonas yanoikuyae B1 2006-03-12 2007-03-20 Ferraro, D.J.,Brown, E.N.,Yu, C.L.,Parales, R.E.,Gibson, D.T.,Ramaswamy, S. Structural investigations of the ferredoxin and terminal oxygenase components of the biphenyl 2,3-dioxygenase from Sphingobium yanoikuyae B1. 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Bioorg.Med.Chem. 2007 15 2441 2452 2OVH 17356170 Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT 2007-02-13 2007-03-20 Madauss, K.P.,Grygielko, E.T.,Deng, S.J.,Sulpizio, A.C.,Stanley, T.B.,Wu, C.,Short, S.A.,Thompson, S.K.,Stewart, E.L.,Laping, N.J.,Williams, S.P.,Bray, J.D. A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol.Endocrinol. 2007 21 1066 1081 2OKJ 17384644 The X-ray crystal structure of the 67kDa isoform of Glutamic Acid Decarboxylase (GAD67) 2007-01-17 2007-03-27 Fenalti, G.,Law, R.H.P.,Buckle, A.M.,Langendorf, C.,Tuck, K.,Rosado, C.J.,Faux, N.G.,Mahmood, K.,Hampe, C.S.,Banga, J.P.,Wilce, M.,Schmidberger, J.,Rossjohn, J.,El-Kabbani, O.,Pike, R.N.,Smith, A.I.,Mackay, I.R.,Rowley, M.J.,Whisstock, J.C. GABA production by glutamic acid decarboxylase is regulated by a dynamic catalytic loop. Nat.Struct.Mol.Biol. 2007 14 280 286 2OKK 17384644 The X-ray crystal structure of the 65kDa isoform of Glutamic Acid Decarboxylase (GAD65) 2007-01-17 2007-03-27 Fenalti, G.,Law, R.H.,Buckle, A.M.,Langendorf, C.,Tuck, K.,Rosado, C.J.,Faux, N.G.,Mahmood, K.,Hampe, C.S.,Banga, J.P.,Wilce, M.,Schmidberger, J.,Rossjohn, J.,El-Kabbani, O.,Pike, R.N.,Smith, A.I.,Mackay, I.R.,Rowley, M.J.,Whisstock, J.C. GABA production by glutamic acid decarboxylase is regulated by a dynamic catalytic loop. Nat.Struct.Mol.Biol. 2007 14 280 286 2OXE 18702514 Structure of the Human Pancreatic Lipase-related Protein 2 2007-02-20 2007-03-27 Eydoux, C.,Spinelli, S.,Davis, T.L.,Walker, J.R.,Seitova, A.,Dhe-Paganon, S.,De Caro, A.,Cambillau, C.,Carriere, F. Structure of human pancreatic lipase-related protein 2 with the lid in an open conformation. Biochemistry 2008 47 9553 9564 2P0K Crystal structure of SCMH1 2007-02-28 2007-03-27 Herzanych, N.,Senisterra, G.,Liu, Y.,Crombet, L.,Loppnau, P.,Kozieradzki, I.,Vedadi, M.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Min, J. Structure of SCMH1 To be Published 0 0 0 0 2P1I Plasmodium yoelii Ribonucleotide Reductase Subunit R2 (PY03671) 2007-03-05 2007-03-27 Wernimont, A.K.,Dong, A.,Choe, J.,Gao, M.,Walker, J.,Lew, J.,Alam, Z.,Zhao, Y.,Nordlund, P.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Sundstrom, M.,Bochkarev, A.,Hui, R.,Artz, J.D. Plasmodium yoelii Ribonucleotide Reductase Subunit R2 (PY03671) To be Published 0 0 0 0 2P5S RAB domain of human RASEF in complex with GDP 2007-03-16 2007-03-27 Zhu, H.,Wang, J.,Shen, Y.,Tempel, W.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H. 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J.Med.Chem. 2007 50 1983 1987 2OU7 17461553 Structure of the Catalytic Domain of Human Polo-like Kinase 1 2007-02-09 2007-04-24 Kothe, M.,Kohls, D.,Low, S.,Coli, R.,Cheng, A.C.,Jacques, S.L.,Johnson, T.L.,Lewis, C.,Loh, C.,Nonomiya, J.,Sheils, A.L.,Verdries, K.A.,Wynn, T.A.,Kuhn, C.,Ding, Y.H. Structure of the catalytic domain of human polo-like kinase 1. Biochemistry 2007 46 5960 5971 2P54 17243659 a crystal structure of PPAR alpha bound with SRC1 peptide and GW735 2007-03-14 2007-04-24 Sierra, M.L.,Beneton, V.,Boullay, A.B.,Boyer, T.,Brewster, A.,Donche, F.,Forest, M.C.,Fouchet, M.H.,Gellibert, F.J.,Grillot, D.A.,Lambert, M.H.,Laroze, A.,Grumelec, C.L.,Linget, J.M.,Montana, V.G.,Nguyen, V.L.,Nicodeme, E.,Patel, V.,Penfornis, A.,Pineau, O.,Pohin, D.,Potvain, F.,Paulain, G.,Ruault, C.B.,Saunders, M.,Toum, J.,Xu, H.E.,Xu, R.X.,Pianetti, P.M. Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPAR Agonists. 1.Discovery of a Novel Series of Potent HDLc Raising Agents. J.Med.Chem. 2007 50 685 695 2GKO 18655058 S41 Psychrophilic Protease 2006-04-03 2007-05-01 Almog, O.,Gonzalez, A.,Godin, N.,de Leeuw, M.,Mekel, M.J.,Klein, D.,Braun, S.,Shoham, G.,Walter, R.L. The crystal structures of the psychrophilic subtilisin S41 and the mesophilic subtilisin Sph reveal the same calcium-loaded state. Proteins 2009 74 489 496 2GKO 18655058 S41 Psychrophilic Protease 2006-04-03 2007-05-01 Almog, O.,Gonzalez, A.,Godin, N.,de Leeuw, M.,Mekel, M.J.,Klein, D.,Braun, S.,Shoham, G.,Walter, R.L. The crystal structures of the psychrophilic subtilisin S41 and the mesophilic subtilisin Sph reveal the same calcium-loaded state. Proteins 2009 74 489 496 2P0J 17437717 Structure of restriction endonuclease BstYI bound to non-cognate DNA 2007-02-28 2007-05-01 Townson, S.A.,Samuelson, J.C.,Bao, Y.,Xu, S.Y.,Aggarwal, A.K. BstYI Bound to Noncognate DNA Reveals a ""Hemispecific"" Complex: Implications for DNA Scanning. Structure 2007 15 449 459 2OPH 17350841 Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor 2007-01-29 2007-05-08 Duffy, J.L.,Kirk, B.A.,Wang, L.,Eiermann, G.J.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E. 4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett. 2007 17 2879 2885 2UVR 17468100 Crystal structures of mutant Dpo4 DNA polymerases with 8-oxoG containing DNA template-primer constructs 2007-03-13 2007-05-08 Eoff, R.L.,Irimia, A.,Angel, K.C.,Egli, M.,Guengerich, F.P. Hydrogen Bonding of 7,8-Dihydro-8-Oxodeoxyguanosine with a Charged Residue in the Little Finger Domain Determines Miscoding Events in Sulfolobus Solfataricus DNA Polymerase Dpo4. J.Biol.Chem. 2007 282 19831 0 2PQ8 MYST histone acetyltransferase 1 2007-05-01 2007-05-15 Wu, H.,Tempel, W.,Dombrovski, L.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. MYST histone acetyltransferase 1. To be Published 0 0 0 0 2P8S 17433672 Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor 2007-03-23 2007-05-22 Biftu, T.,Scapin, G.,Singh, S.,Feng, D.,Becker, J.W.,Eiermann, G.,He, H.,Lyons, K.,Patel, S.,Petrov, A.,Sinha-Roy, R.,Zhang, B.,Wu, J.,Zhang, X.,Doss, G.A.,Thornberry, N.A.,Weber, A.E. Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin Bioorg.Med.Chem.Lett. 2007 17 3384 3387 2PSW Human MAK3 homolog in complex with CoA 2007-05-07 2007-06-05 Schuetz, A.,Walker, J.R.,Antoshenko, T.,Wu, H.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N. Structure of Human MAK3 homolog. To be Published 0 0 0 0 2UZT 17523610 PKA structures of AKT, indazole-pyridine inhibitors 2007-05-01 2007-06-05 Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L. Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension. J.Med.Chem. 2007 50 2990 0 2UZU 17523610 PKA structures of indazole-pyridine series of AKT inhibitors 2007-05-01 2007-06-05 Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L. Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension. J.Med.Chem. 2007 50 2990 0 2UZV 17523610 PKA structures of indazole-pyridine series of AKT inhibitors 2007-05-01 2007-06-05 Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L. Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension. J.Med.Chem. 2007 50 2990 0 2P3G 17480064 Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2 2007-03-08 2007-06-12 Anderson, D.R.,Meyers, M.J.,Vernier, W.F.,Mahoney, M.W.,Kurumbail, R.G.,Caspers, N.,Poda, G.I.,Schindler, J.F.,Reitz, D.B.,Mourey, R.J. Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2). J.Med.Chem. 2007 50 2647 2654 2Q3F X-ray crystal structure of putative human Ras-related GTP binding D in complex with GMPPNP 2007-05-30 2007-06-12 Mulichak, A.M.,Rabeh, W.M.,Tempel, W.,Nedyalkova, L.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Keefe, L.J.,Bochkarev, A.,Park, H. Crystal structure of human Ras-related GTP-binding D. To be published 0 0 0 0 2Q5R Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase 2007-06-01 2007-06-12 McGrath, T.E.,Soloveychik, M.,Romanov, V.,Thambipillai, D.,Dharamsi, A.,Virag, C.,Domagala, M.,Pai, E.F.,Edwards, A.M.,Battaile, K.,Chirgadze, N.Y. 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Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore. J.Med.Chem. 2007 50 3777 3785 2P83 17434734 Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 2007-03-21 2007-06-19 Kortum, S.W.,Benson, T.E.,Bienkowski, M.J.,Emmons, T.L.,Prince, D.B.,Paddock, D.J.,Tomasselli, A.G.,Moon, J.B.,Laborde, A.,Tenbrink, R.E. Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1. Bioorg.Med.Chem.Lett. 2007 17 3378 3383 2PMS 17543335 Crystal structure of the complex of human lactoferrin N-lobe and lactoferrin-binding domain of pneumococcal surface protein A 2007-04-23 2007-06-19 Senkovich, O.,Cook, W.J.,Mirza, S.,Hollingshead, S.K.,Protasevich, I.I.,Briles, D.E.,Chattopadhyay, D. Structure of a Complex of Human Lactoferrin N-lobe with Pneumococcal Surface Protein A Provides Insight into Microbial Defense Mechanism. J.Mol.Biol. 2007 370 701 713 2PO6 17581592 Crystal structure of CD1d-lipid-antigen complexed with Beta-2-Microglobulin, NKT15 Alpha-Chain and NKT15 Beta-Chain 2007-04-25 2007-07-03 Borg, N.A.,Wun, K.S.,Kjer-Nielsen, L.,Wilce, M.C.,Pellicci, D.G.,Koh, R.,Besra, G.S.,Bharadwaj, M.,Godfrey, D.I.,McCluskey, J.,Rossjohn, J. CD1d-lipid-antigen recognition by the semi-invariant NKT T-cell receptor. Nature 2007 448 44 49 2JIX 17620453 Crystal structure of ABT-007 FAB fragment with the soluble domain of EPO receptor 2007-07-02 2007-07-10 Liu, Z.,Stoll, V.S.,Devries, P.,Jakob, C.G.,Xie, N.,Simmer, R.L.,Lacy, S.E.,Egan, D.A.,Harlan, J.E.,Lesniewski, R.R.,Reilly, E.B. A Potent Erythropoietin-Mimicking Human Antibody Interacts Through a Novel Binding Site. Blood 2007 110 2408 0 2Q1L 17574412 Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors 2007-05-24 2007-07-17 Pfefferkorn, J.A.,Song, Y.,Sun, K.L.,Miller, S.R.,Trivedi, B.K.,Choi, C.,Sorenson, R.J.,Bratton, L.D.,Unangst, P.C.,Larsen, S.D.,Poel, T.J.,Cheng, X.M.,Lee, C.,Erasga, N.,Auerbach, B.,Askew, V.,Dillon, L.,Hanselman, J.C.,Lin, Z.,Lu, G.,Robertson, A.,Olsen, K.,Mertz, T.,Sekerke, C.,Pavlovsky, A.,Harris, M.S.,Bainbridge, G.,Caspers, N.,Chen, H.,Eberstadt, M. Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors. Bioorg.Med.Chem.Lett. 2007 17 4538 4544 2Q6C 17574411 Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors 2007-06-04 2007-07-17 Pfefferkorn, J.A.,Choi, C.,Song, Y.,Trivedi, B.K.,Larsen, S.D.,Askew, V.,Dillon, L.,Hanselman, J.C.,Lin, Z.,Lu, G.,Robertson, A.,Sekerke, C.,Auerbach, B.,Pavlovsky, A.,Harris, M.S.,Bainbridge, G.,Caspers, N. Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors. Bioorg.Med.Chem.Lett. 2007 17 4531 4537 2UZR 17611497 A transforming mutation in the pleckstrin homology domain of AKT1 in cancer (AKT1-PH_E17K) 2007-05-01 2007-07-17 Carpten, J.D.,Faber, A.L.,Horn, C.,Donoho, G.P.,Briggs, S.L.,Robbins, C.M.,Hostetter, G.,Boguslawski, S.,Moses, T.Y.,Savage, S.,Uhlik, M.,Lin, A.,Du, J.,Qian, Y.W.,Zeckner, D.J.,Tucker-Kellogg, G.,Touchman, J.,Patel, K.,Mousses, S.,Bittner, M.,Schevitz, R.,Lai, M.H.,Blanchard, K.L.,Thomas, J.E. A transforming mutation in the pleckstrin homology domain of AKT1 in cancer. 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Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem. 2007 282 27781 27791 2OBO 17444623 Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 2006-12-19 2007-07-31 Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V. Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. 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J.Med.Chem. 2007 50 2310 2318 2OC7 17444623 Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 2006-12-20 2007-07-31 Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V. Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem. 2007 50 2310 2318 2OC8 17444623 Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 2006-12-20 2007-07-31 Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers, J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V. Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem. 2007 50 2310 2318 2PR3 17581239 Factor XA inhibitor 2007-05-03 2007-08-14 Van Huis, C.A.,Bigge, C.F.,Casimiro-Garcia, A.,Cody, W.L.,Dudley, D.A.,Filipski, K.J.,Heemstra, R.J.,Kohrt, J.T.,Narasimhan, L.S.,Schaum, R.P.,Zhang, E.,Bryant, J.W.,Haarer, S.,Janiczek, N.,Leadley, R.J.,McClanahan, T.,Thomas Peterson, J.,Welch, K.M.,Edmunds, J.J. Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors Chem.Biol.Drug Des. 2007 69 444 450 2Q1J 16529937 The discovery of glycine and related amino acid-based factor xa inhibitors 2007-05-24 2007-08-14 Kohrt, J.T.,Filipski, K.J.,Cody, W.L.,Bigge, C.F.,La, F.,Welch, K.,Dahring, T.,Bryant, J.W.,Leonard, D.,Bolton, G.,Narasimhan, L.,Zhang, E.,Peterson, J.T.,Haarer, S.,Sahasrabudhe, V.,Janiczek, N.,Desiraju, S.,Hena, M.,Fiakpui, C.,Saraswat, N.,Sharma, R.,Sun, S.,Maiti, S.N.,Leadley, R.,Edmunds, J.J. The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors BIOORG.MED.CHEM. 2006 14 4379 4392 2QSY 17914902 Human nicotinamide riboside kinase 1 in complex with ADP 2007-07-31 2007-08-14 Tempel, W.,Rabeh, W.M.,Bogan, K.L.,Belenky, P.,Wojcik, M.,Seidle, H.F.,Nedyalkova, L.,Yang, T.,Sauve, A.A.,Park, H.W.,Brenner, C. Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+). Plos Biol. 2007 5 0 0 2PNR 17532006 Crystal Structure of the asymmetric Pdk3-l2 Complex 2007-04-25 2007-08-21 Devedjiev, Y.,Steussy, C.N.,Vassylyev, D.G. Crystal Structure of an Asymmetric complex of Pyruvate Dehydrogenase Kinase 3 with Lipoyl domain 2 and its Biological Implications J.Mol.Biol. 2007 370 407 416 2Q7M 17600184 Crystal structure of human FLAP with MK-591 2007-06-07 2007-08-21 Ferguson, A.D.,McKeever, B.M.,Xu, S.,Wisniewski, D.,Miller, D.K.,Yamin, T.T.,Spencer, R.H.,Chu, L.,Ujjainwalla, F.,Cunningham, B.R.,Evans, J.F.,Becker, J.W. Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein. Science 2007 317 510 512 2QD9 17664068 P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds 2007-06-20 2007-08-21 Murali Dhar, T.G.,Wrobleski, S.T.,Lin, S.,Furch, J.A.,Nirschl, D.S.,Fan, Y.,Todderud, G.,Pitt, S.,Doweyko, A.M.,Sack, J.S.,Mathur, A.,McKinnon, M.,Barrish, J.C.,Dodd, J.H.,Schieven, G.L.,Leftheris, K. Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds. Bioorg.Med.Chem.Lett. 2007 17 5019 5024 2QOD 18547520 Human EphA3 kinase and juxtamembrane region, Y602F mutant 2007-07-20 2007-08-21 Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S. Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3). 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Crystal Structure of Human Nr4A1 Ligand-Binding Domain To be Published 0 0 0 0 2QM7 17728257 MeaB, A Bacterial Homolog of MMAA, Bound to GDP 2007-07-14 2007-08-28 Hubbard, P.A.,Padovani, D.,Labunska, T.,Mahlstedt, S.A.,Banerjee, R.,Drennan, C.L. Crystal structure and mutagenesis of the metallochaperone MeaB: insight into the causes of methylmalonic aciduria. J.Biol.Chem. 2007 282 31308 31316 2QOK 18547520 Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:S768A triple mutant 2007-07-20 2007-08-28 Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S. Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3). Structure 2008 16 873 884 2QOL 18547520 Human EphA3 kinase and juxtamembrane region, Y596:Y602:S768G triple mutant 2007-07-20 2007-08-28 Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S. 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Structure 2008 16 873 884 2QE4 17662603 Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist 2007-06-22 2007-09-04 Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.,Reilly, J.E.,Ryter, K.T. Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: Functionalization of the benzopyran A-ring. Bioorg.Med.Chem.Lett. 2007 17 5082 5085 2QG5 Cryptosporidium parvum calcium dependent protein kinase cgd7_1840 2007-06-28 2007-09-04 Lunin, V.V.,Wernimont, A.K.,Lew, J.,Wasney, G.,Kozieradzki, I.,Vedadi, M.,Bochkarev, A.,Arrowsmith, C.H.,Sundstrom, M.,Weigelt, J.,Edwards, A.E.,Hui, R.,Artz, J.,Amani, M. Cryptosporidium parvum calcium dependent protein kinase cgd7_1840 To be Published 0 0 0 0 2QP2 17717151 Structure of a MACPF/perforin-like protein 2007-07-22 2007-09-04 Rosado, C.J.,Buckle, A.M.,Law, R.H.,Butcher, R.E.,Kan, W.T.,Bird, C.H.,Ung, K.,Browne, K.A.,Baran, K.,Bashtannyk-Puhalovich, T.A.,Faux, N.G.,Wong, W.,Porter, C.J.,Pike, R.N.,Ellisdon, A.M.,Pearce, M.C.,Bottomley, S.P.,Emsley, J.,Smith, A.I.,Rossjohn, J.,Hartland, E.L.,Voskoboinik, I.,Trapani, J.A.,Bird, P.I.,Dunstone, M.A.,Whisstock, J.C. A common fold mediates vertebrate defense and bacterial attack Science 2007 317 1548 1551 2UUK 17642517 Thrombin-hirugen-gw420128 ternary complex at 1.39A resolution 2007-03-03 2007-09-04 Ahmed, H.U.,Blakeley, M.P.,Cianci, M.,Cruickshank, D.W.J.,Hubbard, J.A.,Helliwell, J.R. The Determination of Protonation States in Proteins. Acta Crystallogr.,Sect.D 2007 63 906 0 2NOG 17377988 SANT Domain Structure of Xenopus Remodeling Factor ISWI 2006-10-25 2007-09-11 Horton, J.R.,Elgar, S.J.,Khan, S.I.,Zhang, X.,Wade, P.A.,Cheng, X. Structure of the SANT domain from the Xenopus chromatin remodeling factor ISWI Proteins 2007 67 1198 1202 2IHY Structure of the Staphylococcus aureus putative ATPase subunit of an ATP-binding cassette (ABC) transporter 2006-09-27 2007-09-18 McGrath, T.E.,Yu, C.S.,Romanov, V.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y. Crystal structure of the Staphylococcus aureus putative ATPase subunit of an ATP-binding cassette (ABC) transporter To be Published 0 0 0 0 2IN6 17869387 Wee1 kinase complex with inhibitor PD311839 2006-10-05 2007-09-18 Smaill, J.B.,Baker, E.N.,Booth, R.J.,Bridges, A.J.,Dickson, J.M.,Dobrusin, E.M.,Ivanovic, I.,Kraker, A.J.,Lee, H.H.,Lunney, E.A.,Ortwine, D.F.,Palmer, B.D.,Quin, J.,Squire, C.J.,Thompson, A.M.,Denny, W.A. Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem. 2008 43 1276 1296 2IO6 17869387 Wee1 kinase complexed with inhibitor PD330961 2006-10-10 2007-09-18 Smaill, J.B.,Baker, E.N.,Booth, R.J.,Bridges, A.J.,Dickson, J.M.,Dobrusin, E.M.,Ivanovic, I.,Kraker, A.J.,Lee, H.H.,Lunney, E.A.,Ortwine, D.F.,Palmer, B.D.,Quin, J.,Squire, C.J.,Thompson, A.M.,Denny, W.A. Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem. 2008 43 1276 1296 2OH4 17676829 Crystal structure of Vegfr2 with a benzimidazole-urea inhibitor 2007-01-09 2007-09-18 Hasegawa, M.,Nishigaki, N.,Washio, Y.,Kano, K.,Harris, P.A.,Sato, H.,Mori, I.,West, R.I.,Shibahara, M.,Toyoda, H.,Wang, L.,Nolte, R.T.,Veal, J.M.,Cheung, M. Discovery of Novel Benzimidazoles as Potent Inhibitors of TIE-2 and VEGFR-2 Tyrosine Kinase Receptors. J.Med.Chem. 2007 50 4453 4470 2P55 17880056 X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP 2007-03-14 2007-10-02 Spicer, J.A.,Rewcastle, G.W.,Kaufman, M.D.,Black, S.L.,Plummer, M.S.,Denny, W.A.,Quin, J.,Shahripour, A.B.,Barrett, S.D.,Whitehead, C.E.,Milbank, J.B.,Ohren, J.F.,Gowan, R.C.,Omer, C.,Camp, H.S.,Esmaeil, N.,Moore, K.,Sebolt-Leopold, J.S.,Pryzbranowski, S.,Merriman, R.L.,Ortwine, D.F.,Warmus, J.S.,Flamme, C.M.,Pavlovsky, A.G.,Tecle, H. 4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase. J.Med.Chem. 2007 50 5090 5102 2IOG 17289385 Human estrogen receptor alpha ligand-binding domain in complex with compound 11F 2006-10-10 2007-10-09 Dykstra, K.D.,Guo, L.,Birzin, E.T.,Chan, W.,Yang, Y.T.,Hayes, E.C.,DaSilva, C.A.,Pai, L.-Y.,Mosley, R.T.,Kraker, B.,Fitzgerald, P.M.D.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L. Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha Bioorg.Med.Chem.Lett. 2007 17 2322 2328 2Z5D 22496338 Human ubiquitin-conjugating enzyme E2 H 2007-07-06 2007-10-09 Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S. A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. MOL.CELL PROTEOMICS 2012 11 329 341 2RFI 20084102 Crystal structure of catalytic domain of human euchromatic histone methyltransferase 1 in complex with SAH and dimethylated H3K9 peptide 2007-09-30 2007-10-23 Wu, H.,Min, J.,Lunin, V.V.,Antoshenko, T.,Dombrovski, L.,Zeng, H.,Allali-Hassani, A.,Campagna-Slater, V.,Vedadi, M.,Arrowsmith, C.H.,Plotnikov, A.N.,Schapira, M. Structural biology of human H3K9 methyltransferases Plos One 2010 5 0 0 2PI0 17560375 Crystal Structure of IRF-3 bound to the PRDIII-I regulatory element of the human interferon-B enhancer 2007-04-12 2007-10-30 Escalante, C.R.,Nistal-Villan, E.,Shen, L.,Garcia-Sastre, A.,Aggarwal, A.K. Structure of IRF-3 bound to the PRDIII-I regulatory element of the human interferon-beta enhancer. Mol.Cell 2007 26 703 716 2RDL 17981788 Hamster Chymase 2 2007-09-24 2007-10-30 Kervinen, J.,Abad, M.,Crysler, C.,Kolpak, M.,Mahan, A.D.,Masucci, J.A.,Bayoumy, S.,Cummings, M.D.,Yao, X.,Olson, M.,de Garavilla, L.,Kuo, L.,Deckman, I.,Spurlino, J. Structural basis for elastolytic substrate specificity in rodent alpha-chymases. J.Biol.Chem. 2008 283 427 436 2QT9 17851076 Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor 2007-08-01 2007-11-06 Kaelin, D.E.,Smenton, A.L.,Eiermann, G.J.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E.,Duffy, J.L. 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. 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Structural Rearrangements Near the Chromophore Influence the Maturation Speed and Brightness of Dsred Variants. Protein Eng.Des.Sel. 2007 20 525 0 2HQW 18073110 Crystal Structure of Ca2+/Calmodulin bound to NMDA Receptor NR1C1 peptide 2006-07-19 2007-11-13 Ataman, Z.A.,Gakhar, L.,Sorensen, B.R.,Hell, J.W.,Shea, M.A. The NMDA Receptor NR1 C1 Region Bound to Calmodulin: Structural Insights into Functional Differences between Homologous Domains. Structure 2007 15 1603 1617 2PQA 17976647 Crystal Structure of Full-length Human RPA 14/32 Heterodimer 2007-05-01 2007-11-13 Deng, X.,Habel, J.E.,Kabaleeswaran, V.,Snell, E.H.,Wold, M.S.,Borgstahl, G.E. Structure of the full-length human RPA14/32 complex gives insights into the mechanism of DNA binding and complex formation. 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J.Biol.Chem. 2008 283 1501 1507 2OB9 23542344 Structure of bacteriophage HK97 tail assembly chaperone 2006-12-18 2007-12-18 Pell, L.G.,Cumby, N.,Clark, T.E.,Tuite, A.,Battaile, K.P.,Edwards, A.M.,Chirgadze, N.Y.,Davidson, A.R.,Maxwell, K.L. A conserved spiral structure for highly diverged phage tail assembly chaperones. J.Mol.Biol. 2013 425 2436 2449 2VB2 18157124 Crystal structure of Cu(I)CusF 2007-09-06 2007-12-18 Xue, Y.,Davis, A.V.,Balakrishnan, G.,Stasser, J.P.,Staehlin, B.M.,Focia, P.,Spiro, T.G.,Penner-Hahn, J.E.,O'Halloran, T.V. Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf. Nat.Chem.Biol. 2008 4 107 0 2VB3 18157124 Crystal structure of Ag(I)CusF 2007-09-06 2007-12-18 Xue, Y.,Davis, A.V.,Balakrishnan, G.,Stasser, J.P.,Staehlin, B.M.,Focia, P.,Spiro, T.G.,Penner-Hahn, J.E.,O'Halloran, T.V. Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf. Nat.Chem.Biol. 2008 4 107 0 2R5O 18032609 Crystal structure of the C-terminal domain of wzt 2007-09-04 2007-12-25 Cuthbertson, L.,Kimber, M.S.,Whitfield, C. Substrate binding by a bacterial ABC transporter involved in polysaccharide export. Proc.Natl.Acad.Sci.Usa 2007 104 19529 19534 2RF2 18083561 HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) 2007-09-27 2008-01-01 Zhao, Z.,Wolkenberg, S.E.,Lu, M.,Munshi, V.,Moyer, G.,Feng, M.,Carella, A.V.,Ecto, L.T.,Gabryelski, L.J.,Lai, M.T.,Prasad, S.G.,Yan, Y.,McGaughey, G.B.,Miller, M.D.,Lindsley, C.W.,Hartman, G.D.,Vacca, J.P.,Williams, T.M. Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs). Bioorg.Med.Chem.Lett. 2008 18 554 559 2P4Y 17940191 Crystal structure of human PPAR-gamma-ligand binding domain complexed with an indole-based modulator 2007-03-13 2008-01-08 Einstein, M.,Akiyama, T.E.,Castriota, G.A.,Wang, C.F.,McKeever, B.,Mosley, R.T.,Becker, J.W.,Moller, D.E.,Meinke, P.T.,Wood, H.B.,Berger, J.P. The differential interactions of peroxisome proliferator-activated receptor gamma ligands with Tyr473 is a physical basis for their unique biological activities. Mol.Pharmacol. 2008 73 62 74 2RG5 18072718 Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B 2007-10-02 2008-01-15 Hynes, J.,Dyckman, A.J.,Lin, S.,Wrobleski, S.T.,Wu, H.,Gillooly, K.M.,Kanner, S.B.,Lonial, H.,Loo, D.,McIntyre, K.W.,Pitt, S.,Shen, D.R.,Shuster, D.J.,Yang, X.,Zhang, R.,Behnia, K.,Zhang, H.,Marathe, P.H.,Doweyko, A.M.,Tokarski, J.S.,Sack, J.S.,Pokross, M.,Kiefer, S.E.,Newitt, J.A.,Barrish, J.C.,Dodd, J.,Schieven, G.L.,Leftheris, K. 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Structure of a Small-Molecule Inhibitor Complexed with Glmu from Haemophilus Influenzae Reveals an Allosteric Binding Site. Protein Sci. 2008 17 577 0 2VES 18287278 Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor 2007-10-26 2008-01-15 Mochalkin, I.,Knafels, J.D.,Lightle, S. Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor. Protein Sci. 2008 17 450 457 2R3G 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3I 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3M 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3O 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3P 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. 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Surface-entropy reduction approaches to manipulate crystal forms of beta-ketoacyl acyl carrier protein synthase II from Streptococcus pneumoniae. Acta Crystallogr.,Sect.D 2008 64 141 148 2E9U Structure of h-CHK1 complexed with A780125 2007-01-27 2008-01-29 Tong, Y.,Claiborne, A.,Stewart, K.D.,Park, C.,Kovar, P.,Chen, Z.,Credo, R.B.,Gwaltney, S.L.,Zhang, H.,Rosenberg, S.H.,Sham, H.L.,Sowin, T.J.,Lin, N.H. Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors To be Published 0 0 0 0 2E9V Structure of h-CHK1 complexed with A859017 2007-01-27 2008-01-29 Tong, Y.,Claiborne, A.,Stewart, K.D.,Park, C.,Kovar, P.,Chen, Z.,Credo, R.B.,Gwaltney, S.L.,Zhang, H.,Rosenberg, S.H.,Sham, H.L.,Sowin, T.J.,Lin, N.H. 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Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids Bioorg.Med.Chem.Lett. 2007 17 2817 2822 2RKU 18005335 Structure of PLK1 in complex with BI2536 2007-10-17 2008-02-05 Kothe, M.,Kohls, D.,Low, S.,Coli, R.,Rennie, G.R.,Feru, F.,Kuhn, C.,Ding, Y.-H. Selectivity-determining residues in Plk1. Chem.Biol.Drug Des. 2007 70 540 546 3C0Y 18285338 Crystal structure of catalytic domain of human histone deacetylase HDAC7 2008-01-21 2008-02-19 Schuetz, A.,Min, J.,Allali-Hassani, A.,Schapira, M.,Shuen, M.,Loppnau, P.,Mazitschek, R.,Kwiatkowski, N.P.,Lewis, T.A.,Maglathin, R.L.,McLean, T.H.,Bochkarev, A.,Plotnikov, A.N.,Vedadi, M.,Arrowsmith, C.H. Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity. 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Bioorg.Med.Chem.Lett. 2009 19 1177 1182 3GXL 19285388 ALK-5 kinase complex with GW857175 2009-04-02 2009-04-21 Gellibert, F.,Fouchet, M.-H.,Nguyen, V.-L.,Wang, R.,Krysa, G.,de Gouville, A.-C.,Huet, S.,Dodic, N. Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors Bioorg.Med.Chem.Lett. 2009 19 2277 2281 3G6A 19361524 Crystal structure of anti-IL-13 antibody CNTO607 2009-02-06 2009-04-28 Teplyakov, A.,Obmolova, G.,Wu, S.J.,Luo, J.,Kang, J.,O'Neil, K.,Gilliland, G.L. Epitope mapping of anti-interleukin-13 neutralizing antibody CNTO607. J.Mol.Biol. 2009 389 115 123 3CXN 20635345 Structure of the Urease Accessory Protein UreF from Helicobacter pylori 2008-04-24 2009-05-12 Lam, R.,Romanov, V.,Johns, K.,Battaile, K.P.,Wu-Brown, J.,Guthrie, J.L.,Hausinger, R.P.,Pai, E.F.,Chirgadze, N.Y. Crystal structure of a truncated urease accessory protein UreF from Helicobacter pylori. 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Acs Chem.Biol. 2009 4 473 0 3HBB 19564691 Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate 2009-05-04 2009-05-19 Senkovich, O.,Schormann, N.,Chattopadhyay, D. Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate. Acta Crystallogr.,Sect.D 2009 65 704 716 3ETA 19394223 Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor 2008-10-07 2009-05-26 Patnaik, S.,Stevens, K.L.,Gerding, R.,Deanda, F.,Shotwell, J.B.,Tang, J.,Hamajima, T.,Nakamura, H.,Leesnitzer, M.A.,Hassell, A.M.,Shewchuck, L.M.,Kumar, R.,Lei, H.,Chamberlain, S.D. Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase. Bioorg.Med.Chem.Lett. 2009 19 3136 3140 3GGA 19323562 HIV Protease inhibitors with pseudo-symmetric cores 2009-02-27 2009-05-26 Degoey, D.A.,Grampovnik, D.J.,Flentge, C.A.,Flosi, W.J.,Chen, H.J.,Yeung, C.M.,Randolph, J.T.,Klein, L.L.,Dekhtyar, T.,Colletti, L.,Marsh, K.C.,Stoll, V.,Mamo, M.,Morfitt, D.C.,Nguyen, B.,Schmidt, J.M.,Swanson, S.J.,Mo, H.,Kati, W.M.,Molla, A.,Kempf, D.J. 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects. 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Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH To be Published 0 0 0 0 3HMX 20691190 Crystal structure of ustekinumab FAB/IL-12 complex 2009-05-29 2010-06-09 Luo, J.,Wu, S.J.,Lacy, E.R.,Orlovsky, Y.,Baker, A.,Teplyakov, A.,Obmolova, G.,Heavner, G.A.,Richter, H.T.,Benson, J. Structural basis for the dual recognition of IL-12 and IL-23 by ustekinumab. J.Mol.Biol. 2010 402 797 812 3KJS 20452776 Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex 2009-11-03 2010-06-09 Schormann, N.,Velu, S.E.,Murugesan, S.,Senkovich, O.,Walker, K.,Chenna, B.C.,Shinkre, B.,Desai, A.,Chattopadhyay, D. Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase. 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Nature 2013 497 512 516 4JIK 23587425 X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain 2013-03-06 2013-04-17 Meng, Z.,Ciavarri, J.P.,McRiner, A.,Zhao, Y.,Zhao, L.,Reddy, P.A.,Zhang, X.,Fischmann, T.O.,Whitehurst, C.,Arshad Siddiqui, M. Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors. Bioorg.Med.Chem.Lett. 2013 23 2863 2867 4IQ6 24900653 Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine 2013-01-10 2013-04-24 Tong, Y.,Stewart, K.D.,Florjancic, A.S.,Harlan, J.E.,Merta, P.J.,Przytulinska, M.,Soni, N.,Swinger, K.K.,Zhu, H.,Johnson, E.F.,Shoemaker, A.R.,Penning, T.D. Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195. 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Biochemistry 2013 52 5195 5205 4BWG 23921389 Structural basis of subtilase cytotoxin SubAB assembly 2013-07-02 2013-08-14 Le Nours, J.,Paton, A.W.,Byres, E.,Troy, S.,Herdman, B.P.,Johnson, M.D.,Paton, J.C.,Rossjohn, J.,Beddoe, T. Structural Basis of Subtilase Cytotoxin Subab Assembly. J.Biol.Chem. 2013 288 27505 0 4LXD 23291630 Bcl_2-Navitoclax Analog (without Thiophenyl) Complex 2013-07-29 2013-08-14 Souers, A.J.,Leverson, J.D.,Boghaert, E.R.,Ackler, S.L.,Catron, N.D.,Chen, J.,Dayton, B.D.,Ding, H.,Enschede, S.H.,Fairbrother, W.J.,Huang, D.C.,Hymowitz, S.G.,Jin, S.,Khaw, S.L.,Kovar, P.J.,Lam, L.T.,Lee, J.,Maecker, H.L.,Marsh, K.C.,Mason, K.D.,Mitten, M.J.,Nimmer, P.M.,Oleksijew, A.,Park, C.H.,Park, C.M.,Phillips, D.C.,Roberts, A.W.,Sampath, D.,Seymour, J.F.,Smith, M.L.,Sullivan, G.M.,Tahir, S.K.,Tse, C.,Wendt, M.D.,Xiao, Y.,Xue, J.C.,Zhang, H.,Humerickhouse, R.A.,Rosenberg, S.H.,Elmore, S.W. 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Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNM 25286857 Crystal Structure of human Tankyrase 2 in complex with Nu1025. 2014-05-23 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNN 25286857 Crystal Structure of human Tankyrase 2 in complex with 4HQN. 2014-05-24 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNQ 25286857 Crystal Structure of human Tankyrase 2 in complex with 5AIQ. 2014-05-24 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNR 25286857 Crystal Structure of human Tankyrase 2 in complex with TIQ-A. 2014-05-24 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNS 25286857 Crystal Structure of human Tankyrase 2 in complex with INH2BP. 2014-05-25 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4PNT 25286857 Crystal Structure of human Tankyrase 2 in complex with 1,5-IQD. 2014-05-25 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4Q9M 25287857 Crystal structure of UPPs in complex with FPP and an allosteric inhibitor 2014-05-01 2014-10-15 Danley, D.E.,Baima, E.T.,Mansour, M.,Fennell, K.F.,Chrunyk, B.A.,Mueller, J.P.,Liu, S.,Qiu, X. Discovery and structural characterization of an allosteric inhibitor of bacterial cis-prenyltransferase. Protein Sci. 2015 24 20 26 4TJU 25286857 Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C. 2014-05-25 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4TJW 25286857 Crystal Structure of human Tankyrase 2 in complex with PJ-34. 2014-05-25 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4TK5 25286857 Crystal Structure of human Tankyrase 2 in complex with EB47. 2014-05-25 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4TKG 25286857 Crystal Structure of human Tankyrase 2 in complex with AZD2281. 2014-05-26 2014-10-15 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4W7P 25248678 Crystal Structure of ROCK 1 bound to YB-15-QD37 2014-08-22 2014-10-15 Shaw, D.,Hollingworth, G.,Soldermann, N.,Sprague, E.,Schuler, W.,Vangrevelinghe, E.,Duggan, N.,Thomas, M.,Kosaka, T.,Waters, N.,van Eis, M.J. Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension. Bioorg.Med.Chem.Lett. 2014 24 4812 4817 4PIH 25286958 X-ray crystal structure of the K33S mutant of ubiquitin 2014-05-08 2014-10-29 Loll, P.J.,Xu, P.,Schmidt, J.T.,Melideo, S.L. Enhancing ubiquitin crystallization through surface-entropy reduction. 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Bioorg.Med.Chem.Lett. 2014 24 5455 5459 4TK0 25286857 Crystal Structure of human Tankyrase 2 in complex with DPQ. 2014-05-25 2014-11-05 Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr.,Sect.D 2014 70 2740 2753 4WF1 25368144 Crystal structure of the E. coli ribosome bound to negamycin. 2014-09-11 2014-11-05 Olivier, N.B.,Altman, R.B.,Noeske, J.,Basarab, G.S.,Code, E.,Ferguson, A.D.,Gao, N.,Huang, J.,Juette, M.F.,Livchak, S.,Miller, M.D.,Prince, D.B.,Cate, J.H.,Buurman, E.T.,Blanchard, S.C. Negamycin induces translational stalling and miscoding by binding to the small subunit head domain of the Escherichia coli ribosome. Proc.Natl.Acad.Sci.USA 2014 111 16274 16279 4PKQ 25372673 Anthrax toxin lethal factor with bound zinc 2014-05-15 2014-11-12 Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C. Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D 2014 70 2813 2822 4PKT 25372673 Anthrax toxin lethal factor with bound small molecule inhibitor 13 2014-05-15 2014-11-12 Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C. Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D 2014 70 2813 2822 4PKU 25372673 Anthrax toxin lethal factor with bound small molecule inhibitor 15 2014-05-15 2014-11-12 Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C. 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X-ray crystal structure of thioredoxin from Mycobacterium avium To Be Published 0 0 0 0 4TY6 25405503 Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide 2014-07-07 2014-12-03 Hangeland, J.J.,Friends, T.J.,Rossi, K.A.,Smallheer, J.M.,Wang, C.,Sun, Z.,Corte, J.R.,Fang, T.,Wong, P.C.,Rendina, A.R.,Barbera, F.A.,Bozarth, J.M.,Luettgen, J.M.,Watson, C.A.,Zhang, G.,Wei, A.,Ramamurthy, V.,Morin, P.E.,Bisacchi, G.S.,Subramaniam, S.,Arunachalam, P.,Mathur, A.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L. Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity. J.Med.Chem. 2014 57 9915 9932 4WO5 25437913 Crystal structure of a BRAF kinase domain monomer 2014-10-15 2014-12-03 Thevakumaran, N.,Lavoie, H.,Critton, D.A.,Tebben, A.,Marinier, A.,Sicheri, F.,Therrien, M. 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Biochemistry 2015 54 1611 1627 4TOA 25640193 1.95A resolution structure of Iron Bound BfrB (N148L) from Pseudomonas aeruginosa 2014-06-05 2015-02-11 Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M. Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry 2015 54 1611 1627 4TOB 25640193 1.95A resolution structure of BfrB (Q151L) from Pseudomonas aeruginosa 2014-06-05 2015-02-11 Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M. Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry 2015 54 1611 1627 4TOC 25640193 2.25A resolution structure of Iron Bound BfrB (Q151L) from Pseudomonas aeruginosa 2014-06-05 2015-02-11 Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M. 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Nature 2015 519 102 105 4X6P 25728130 FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide 2014-12-08 2015-02-18 Pinto, D.J.,Smallheer, J.M.,Corte, J.R.,Austin, E.J.,Wang, C.,Fang, T.,Smith, L.M.,Rossi, K.A.,Rendina, A.R.,Bozarth, J.M.,Zhang, G.,Wei, A.,Ramamurthy, V.,Sheriff, S.,Myers, J.E.,Morin, P.E.,Luettgen, J.M.,Seiffert, D.A.,Quan, M.L.,Wexler, R.R. Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg.Med.Chem.Lett. 2015 25 1635 1642 4S1G 25728416 Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 2015-01-13 2015-02-25 McKittrick, B.A.,Caldwell, J.P.,Bara, T.,Boykow, G.,Chintala, M.,Clader, J.,Czarniecki, M.,Courneya, B.,Duffy, R.,Fleming, L.,Giessert, R.,Greenlee, W.J.,Heap, C.,Hong, L.,Huang, Y.,Iserloh, U.,Josien, H.,Khan, T.,Korfmacher, W.,Liang, X.,Mazzola, R.,Mitra, S.,Moore, K.,Orth, P.,Rajagopalan, M.,Roy, S.,Sakwa, S.,Strickland, C.,Vaccaro, H.,Voigt, J.,Wang, H.,Wong, J.,Zhang, R.,Zych, A. Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors. Bioorg.Med.Chem.Lett. 2015 25 1592 1596 4X54 Crystal structure of an oxidoreductase (short chain dehydrogenase/reductase) from Brucella ovis 2014-12-04 2015-02-25 Lukacs, C.M.,Edwards, T.E.,Lorimer, D.D. Crystal structure of an oxidoreductase/ short chain dehydrogenase from Brucella ovis To Be Published 0 0 0 0 4WY6 25695670 Crystal structure of human BACE-1 bound to Compound 36 2014-11-15 2015-03-04 Butler, C.R.,Brodney, M.A.,Beck, E.M.,Barreiro, G.,Nolan, C.E.,Pan, F.,Vajdos, F.,Parris, K.,Varghese, A.H.,Helal, C.J.,Lira, R.,Doran, S.D.,Riddell, D.R.,Buzon, L.M.,Dutra, J.K.,Martinez-Alsina, L.A.,Ogilvie, K.,Murray, J.C.,Young, J.M.,Atchison, K.,Robshaw, A.,Gonzales, C.,Wang, J.,Zhang, Y.,O'Neill, B.T. Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design. J.Med.Chem. 2015 58 2678 2702 4X2L 25695670 Crystal structure of human BACE-1 bound to Compound 6 2014-11-26 2015-03-04 Butler, C.R.,Brodney, M.A.,Beck, E.M.,Barreiro, G.,Nolan, C.E.,Pan, F.,Vajdos, F.,Parris, K.,Varghese, A.H.,Helal, C.J.,Lira, R.,Doran, S.D.,Riddell, D.R.,Buzon, L.M.,Dutra, J.K.,Martinez-Alsina, L.A.,Ogilvie, K.,Murray, J.C.,Young, J.M.,Atchison, K.,Robshaw, A.,Gonzales, C.,Wang, J.,Zhang, Y.,O'Neill, B.T. Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design. J.Med.Chem. 2015 58 2678 2702 4YDY CRYSTAL STRUCTURE OF DARPIN 44C12V5 IN COMPLEX WITH HUMAN IL-4 2015-02-23 2015-03-04 Teplyakov, A.,Obmolova, G.,Gilliland, G. 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Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem. 2015 58 419 432 4W8E 25353650 Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) 2014-08-24 2015-03-18 Henderson, J.L.,Kormos, B.L.,Hayward, M.M.,Coffman, K.J.,Jasti, J.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.,Galatsis, P. Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem. 2015 58 419 432 4X1I 25431858 Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications 2014-11-24 2015-03-25 Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J. Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem. 2014 57 10527 10543 4X1K 25431858 Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications 2014-11-24 2015-03-25 Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J. Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem. 2014 57 10527 10543 4X1Y 25431858 Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications 2014-11-25 2015-03-25 Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J. Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem. 2014 57 10527 10543 4X20 25431858 Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications 2014-11-25 2015-03-25 Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J. Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem. 2014 57 10527 10543 4X8S 25764119 FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL 2014-12-10 2015-03-25 Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S. Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015 58 2799 2808 4X8T 25764119 FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one 2014-12-10 2015-03-25 Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S. Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015 58 2799 2808 4X8U 25764119 FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID 2014-12-10 2015-03-25 Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S. Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015 58 2799 2808 4X8V 25764119 FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate) 2014-12-10 2015-03-25 Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S. Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015 58 2799 2808 4XBB 25761614 1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate 2014-12-16 2015-03-25 Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem. 2015 58 3144 3155 4XBC 25761614 1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form) 2014-12-16 2015-03-25 Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem. 2015 58 3144 3155 4XBD 25761614 1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form) 2014-12-16 2015-03-25 Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem. 2015 58 3144 3155 4XXS 25781223 Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine 2015-01-30 2015-04-01 Brodney, M.A.,Beck, E.M.,Butler, C.R.,Barreiro, G.,Johnson, E.F.,Riddell, D.,Parris, K.,Nolan, C.E.,Fan, Y.,Atchison, K.,Gonzales, C.,Robshaw, A.E.,Doran, S.D.,Bundesmann, M.W.,Buzon, L.,Dutra, J.,Henegar, K.,LaChapelle, E.,Hou, X.,Rogers, B.N.,Pandit, J.,Lira, R.,Martinez-Alsina, L.,Mikochik, P.,Murray, J.C.,Ogilvie, K.,Price, L.,Sakya, S.M.,Yu, A.,Zhang, Y.,O'Neill, B.T. Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem. 2015 58 3223 3252 4PTE 25845281 Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b 2014-03-10 2015-04-08 Sivaprakasam, P.,Han, X.,Civiello, R.L.,Jacutin-Porte, S.,Kish, K.,Pokross, M.,Lewis, H.A.,Ahmed, N.,Szapiel, N.,Newitt, J.A.,Baldwin, E.T.,Xiao, H.,Krause, C.M.,Park, H.,Nophsker, M.,Lippy, J.S.,Burton, C.R.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M. Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett. 2015 25 1856 1863 4PTG 25845281 Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b 2014-03-10 2015-04-08 Sivaprakasam, P.,Han, X.,Civiello, R.L.,Jacutin-Porte, S.,Kish, K.,Pokross, M.,Lewis, H.A.,Ahmed, N.,Szapiel, N.,Newitt, J.A.,Baldwin, E.T.,Xiao, H.,Krause, C.M.,Park, H.,Nophsker, M.,Lippy, J.S.,Burton, C.R.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M. Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett. 2015 25 1856 1863 4XUE 25815153 Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b 2015-01-25 2015-04-15 Harrison, S.T.,Poslusney, M.S.,Mulhearn, J.J.,Zhao, Z.,Kett, N.R.,Schubert, J.W.,Melamed, J.Y.,Allison, T.J.,Patel, S.B.,Sanders, J.M.,Sharma, S.,Smith, R.F.,Hall, D.L.,Robinson, R.G.,Sachs, N.A.,Hutson, P.H.,Wolkenberg, S.E.,Barrow, J.C. Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). Acs Med.Chem.Lett. 2015 6 318 323 4WEJ 26005529 Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam 2014-09-10 2015-04-22 Murphy-Benenato, K.E.,Dangel, B.,Davis, H.E.,Durand-Reville, T.F.,Ferguson, A.D.,Gao, N.,Jahic, H.,Mueller, J.P.,Manyak, E.L.,Quiroga, O.,Rooney, M.,Sha, L.,Sylvester, M.,Wu, F.,Zambrowski, M.,Zhao, S.X. 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Bioorg.Med.Chem.Lett. 2015 25 2169 2173 4YT7 25881820 Factor VIIa in complex with the inhibitor 2-(2-{(R)-[(4-carbamimidoylphenyl)amino][5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl]methyl}-1H-imidazol-4-yl)benzamide 2015-03-17 2015-04-29 Glunz, P.W.,Cheng, X.,Cheney, D.L.,Weigelt, C.A.,Wei, A.,Luettgen, J.M.,Wong, P.C.,Wexler, R.R.,Priestley, E.S. Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors. Bioorg.Med.Chem.Lett. 2015 25 2169 2173 4PAU Hypothetical protein SA1058 from S. aureus. 2014-04-10 2015-05-06 Battaile, K.P.,Lam, R.,Wu-Brown, J.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y. Hypothetical protein SA1058 from S. aureus. To Be Published 0 0 0 0 4PAV Structure of hypothetical protein SA1046 from S. aureus. 2014-04-10 2015-05-06 Battaile, K.P.,Mulichak, A.,Lam, R.,Lam, K.,Soloveychik, M.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y. Structure of hypothetical protein SA1046 from S. aureus. 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Biochemistry 2015 54 6162 6175 4ZTJ 26397965 Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor 2015-05-14 2015-10-07 Raheem, I.T.,Walji, A.M.,Klein, D.,Sanders, J.M.,Powell, D.A.,Abeywickrema, P.,Barbe, G.,Bennet, A.,Clas, S.D.,Dubost, D.,Embrey, M.,Grobler, J.,Hafey, M.J.,Hartingh, T.J.,Hazuda, D.J.,Miller, M.D.,Moore, K.P.,Pajkovic, N.,Patel, S.,Rada, V.,Rearden, P.,Schreier, J.D.,Sisko, J.,Steele, T.G.,Truchon, J.F.,Wai, J.,Xu, M.,Coleman, P.J. Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors. J.Med.Chem. 2015 58 8154 8165 5C26 26381330 Crystal structure of SYK in complex with compound 1 2015-06-15 2015-10-07 Lovering, F.,Aevazelis, C.,Chang, J.,Dehnhardt, C.,Fitz, L.,Han, S.,Janz, K.,Lee, J.,Kaila, N.,McDonald, J.,Moore, W.,Moretto, A.,Papaioannou, N.,Richard, D.,Ryan, M.S.,Wan, Z.K.,Thorarensen, A. 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Bioorg.Med.Chem.Lett. 2016 26 742 746 5HG5 26756222 EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide 2016-01-08 2016-02-03 Cheng, H.,Nair, S.K.,Murray, B.W.,Almaden, C.,Bailey, S.,Baxi, S.,Behenna, D.,Cho-Schultz, S.,Dalvie, D.,Dinh, D.M.,Edwards, M.P.,Feng, J.L.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.D.,Jackson-Fisher, A.,Jalaie, M.,Johnson, T.O.,Kania, R.S.,Kephart, S.,Lafontaine, J.,Lunney, B.,Liu, K.K.,Liu, Z.,Matthews, J.,Nagata, A.,Niessen, S.,Ornelas, M.A.,Orr, S.T.,Pairish, M.,Planken, S.,Ren, S.,Richter, D.,Ryan, K.,Sach, N.,Shen, H.,Smeal, T.,Solowiej, J.,Sutton, S.,Tran, K.,Tseng, E.,Vernier, W.,Walls, M.,Wang, S.,Weinrich, S.L.,Xin, S.,Xu, H.,Yin, M.J.,Zientek, M.,Zhou, R.,Kath, J.C. 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Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZK Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZL Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZM Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZN Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZO Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZP Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZQ Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZR Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZS Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published 0 0 0 0 5BZT Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule 2015-06-11 2016-06-29 Liu, L.K.,Finzel, B.C. 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Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition To Be Published 0 0 0 0 5UHL Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with Thiamet G 2017-01-11 2017-03-29 Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J. Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition To Be Published 0 0 0 0 5UHO Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with PUGNAc 2017-01-11 2017-03-29 Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J. Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition To Be Published 0 0 0 0 5UHP Crystal structure of the core catalytic domain of human O-GlcNAcase 2017-01-11 2017-03-29 Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J. Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition To Be Published 0 0 0 0 5UOP 28285916 CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) 2017-02-01 2017-03-29 Schreier, J.D.,Embrey, M.W.,Raheem, I.T.,Barbe, G.,Campeau, L.C.,Dubost, D.,McCabe Dunn, J.,Grobler, J.,Hartingh, T.J.,Hazuda, D.J.,Klein, D.,Miller, M.D.,Moore, K.P.,Nguyen, N.,Pajkovic, N.,Powell, D.A.,Rada, V.,Sanders, J.M.,Sisko, J.,Steele, T.G.,Wai, J.,Walji, A.,Xu, M.,Coleman, P.J. 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Nat Commun 2017 8 14932 14932 5KGN 28368002 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) 2016-06-13 2017-04-05 Yu, H.,Dranchak, P.,Li, Z.,MacArthur, R.,Munson, M.S.,Mehzabeen, N.,Baird, N.J.,Battalie, K.P.,Ross, D.,Lovell, S.,Carlow, C.K.,Suga, H.,Inglese, J. Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun 2017 8 14932 14932 5T9D Structure of PCNA acetylated on K20 2016-09-09 2017-04-05 Couture, J.F.,Tremblay, V.,Brunzelle, J.S. Structure of PCNA acetylated on K20 To Be Published 0 0 0 0 5UFO 28318945 Structure of RORgt bound to 2017-01-05 2017-04-05 Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K. Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t. Bioorg. Med. Chem. Lett. 2017 27 2047 2057 5UFR 28318945 Structure of RORgt bound to 2017-01-05 2017-04-05 Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K. Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t. Bioorg. Med. Chem. Lett. 2017 27 2047 2057 5UHI 28318945 Structure of RORgt bound to 2017-01-11 2017-04-05 Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K. 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To Be Published 0 0 0 0 5VL0 28640600 horse liver alcohol dehydrogenase complexed with NADH and N-benzyformamide 2017-04-24 2017-05-03 Plapp, B.V.,Savarimuthu, B.R.,Ferraro, D.J.,Rubach, J.K.,Brown, E.N.,Ramaswamy, S. Horse Liver Alcohol Dehydrogenase: Zinc Coordination and Catalysis. Biochemistry 2017 56 3632 3646 5PZK 28430437 CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-6-[(METHYLSULFONYL)AMINO]-5-(PROPAN-2-YLOXY)-1-BENZOFURAN-3-CARBOXAMIDE 2017-02-27 2017-05-10 Yeung, K.S.,Beno, B.R.,Parcella, K.,Bender, J.A.,Grant-Young, K.A.,Nickel, A.,Gunaga, P.,Anjanappa, P.,Bora, R.O.,Selvakumar, K.,Rigat, K.,Wang, Y.K.,Liu, M.,Lemm, J.,Mosure, K.,Sheriff, S.,Wan, C.,Witmer, M.,Kish, K.,Hanumegowda, U.,Zhuo, X.,Shu, Y.Z.,Parker, D.,Haskell, R.,Ng, A.,Gao, Q.,Colston, E.,Raybon, J.,Grasela, D.M.,Santone, K.,Gao, M.,Meanwell, N.A.,Sinz, M.,Soars, M.G.,Knipe, J.O.,Roberts, S.B.,Kadow, J.F. 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Protein Sci. 2017 26 2367 2380 5VDV 28940468 Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F3 2017-04-03 2017-09-27 Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E. The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition. Protein Sci. 2017 26 2367 2380 5VDW 28940468 Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F1 2017-04-03 2017-09-27 Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E. The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition. 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Chem. 2018 61 8597 8612 6DBN 30113844 Jak1 with compound 23 2018-05-03 2018-08-29 Fensome, A.,Ambler, C.M.,Arnold, E.,Banker, M.E.,Brown, M.F.,Chrencik, J.,Clark, J.D.,Dowty, M.E.,Efremov, I.V.,Flick, A.,Gerstenberger, B.S.,Gopalsamy, A.,Hayward, M.M.,Hegen, M.,Hollingshead, B.D.,Jussif, J.,Knafels, J.D.,Limburg, D.C.,Lin, D.,Lin, T.H.,Pierce, B.S.,Saiah, E.,Sharma, R.,Symanowicz, P.T.,Telliez, J.B.,Trujillo, J.I.,Vajdos, F.F.,Vincent, F.,Wan, Z.K.,Xing, L.,Yang, X.,Yang, X.,Zhang, L. Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem. 2018 61 8597 8612 6BDU Crystal structure of PprA from Deinococcus radiodurans 2017-10-24 2018-09-05 Szabla, R.,Czerwinski, M.,Junop, M.S. Crystal structure of PprA from Deinococcus radiodurans To Be Published 0 0 0 0 6CN5 30130103 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION 2018-03-07 2018-09-05 Schnute, M.E.,Wennerstal, M.,Alley, J.,Bengtsson, M.,Blinn, J.R.,Bolten, C.W.,Braden, T.,Bonn, T.,Carlsson, B.,Caspers, N.,Chen, M.,Choi, C.,Collis, L.P.,Crouse, K.,Farnegardh, M.,Fennell, K.F.,Fish, S.,Flick, A.C.,Goos-Nilsson, A.,Gullberg, H.,Harris, P.K.,Heasley, S.E.,Hegen, M.,Hromockyj, A.E.,Hu, X.,Husman, B.,Janosik, T.,Jones, P.,Kaila, N.,Kallin, E.,Kauppi, B.,Kiefer, J.R.,Knafels, J.,Koehler, K.,Kruger, L.,Kurumbail, R.G.,Kyne Jr., R.E.,Li, W.,Lofstedt, J.,Long, S.A.,Menard, C.A.,Mente, S.,Messing, D.,Meyers, M.J.,Napierata, L.,Noteberg, D.,Nuhant, P.,Pelc, M.J.,Prinsen, M.J.,Rhonnstad, P.,Backstrom-Rydin, E.,Sandberg, J.,Sandstrom, M.,Shah, F.,Sjoberg, M.,Sundell, A.,Taylor, A.P.,Thorarensen, A.,Trujillo, J.I.,Trzupek, J.D.,Unwalla, R.,Vajdos, F.F.,Weinberg, R.A.,Wood, D.C.,Xing, L.,Zamaratski, E.,Zapf, C.W.,Zhao, Y.,Wilhelmsson, A.,Berstein, G. Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist. J. Med. Chem. 2018 61 10415 10439 6CN6 30130103 RORC2 LBD complexed with compound 34 2018-03-07 2018-09-05 Schnute, M.E.,Wennerstal, M.,Alley, J.,Bengtsson, M.,Blinn, J.R.,Bolten, C.W.,Braden, T.,Bonn, T.,Carlsson, B.,Caspers, N.,Chen, M.,Choi, C.,Collis, L.P.,Crouse, K.,Farnegardh, M.,Fennell, K.F.,Fish, S.,Flick, A.C.,Goos-Nilsson, A.,Gullberg, H.,Harris, P.K.,Heasley, S.E.,Hegen, M.,Hromockyj, A.E.,Hu, X.,Husman, B.,Janosik, T.,Jones, P.,Kaila, N.,Kallin, E.,Kauppi, B.,Kiefer, J.R.,Knafels, J.,Koehler, K.,Kruger, L.,Kurumbail, R.G.,Kyne Jr., R.E.,Li, W.,Lofstedt, J.,Long, S.A.,Menard, C.A.,Mente, S.,Messing, D.,Meyers, M.J.,Napierata, L.,Noteberg, D.,Nuhant, P.,Pelc, M.J.,Prinsen, M.J.,Rhonnstad, P.,Backstrom-Rydin, E.,Sandberg, J.,Sandstrom, M.,Shah, F.,Sjoberg, M.,Sundell, A.,Taylor, A.P.,Thorarensen, A.,Trujillo, J.I.,Trzupek, J.D.,Unwalla, R.,Vajdos, F.F.,Weinberg, R.A.,Wood, D.C.,Xing, L.,Zamaratski, E.,Zapf, C.W.,Zhao, Y.,Wilhelmsson, A.,Berstein, G. Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist. J. Med. Chem. 2018 61 10415 10439 6ATB Crystal Structure of human NAMPT in complex with NVP-LOD812 2017-08-28 2018-09-12 Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L. Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors To Be Published 0 0 0 0 6AW4 1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AW5 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AW6 1.70A resolution structure of catechol O-methyltransferase (COMT) L136M (rhombohedral form) from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AW7 2.15A resolution structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AW8 2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AW9 2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili 2017-09-05 2018-09-12 Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J. Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published 0 0 0 0 6AZJ Crystal Structure of human NAMPT in complex with NVP-LQN520 2017-09-11 2018-09-12 Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L. Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors To Be Published 0 0 0 0 6DVS 30153007 Crystal structure of Pseudomonas stutzeri D-phenylglycine aminotransferase 2018-06-25 2018-09-12 Walton, C.J.W.,Thiebaut, F.,Brunzelle, J.S.,Couture, J.F.,Chica, R.A. Structural Determinants of the Stereoinverting Activity of Pseudomonas stutzeri d-Phenylglycine Aminotransferase. Biochemistry 2018 57 5437 5446 6BK9 30120952 Crystal Structure of Squid Arrestin 2017-11-08 2018-09-19 Bandyopadhyay, A.,Van Eps, N.,Eger, B.T.,Rauscher, S.,Yedidi, R.S.,Moroni, T.,West, G.M.,Robinson, K.A.,Griffin, P.R.,Mitchell, J.,Ernst, O.P. A Novel Polar Core and Weakly Fixed C-Tail in Squid Arrestin Provide New Insight into Interaction with Rhodopsin. J. Mol. Biol. 2018 430 4102 4118 6CYB 30128073 PDE2 in complex with compound 7 2018-04-05 2018-09-19 Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M. Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett 2018 9 815 820 6CYC 30128073 PDE2 in complex with compound 5 2018-04-05 2018-09-19 Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M. Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett 2018 9 815 820 6CYD 30128073 PDE2 in complex with compound 7 2018-04-05 2018-09-19 Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M. Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett 2018 9 815 820 6E6Q 30183257 1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa 2018-07-25 2018-09-19 Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M. Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry 2018 57 5533 5543 6E6R 30183257 1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa 2018-07-25 2018-09-19 Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M. Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry 2018 57 5533 5543 6E6S 30183257 1.45 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E/K46Y mutant from Pseudomonas aeruginosa 2018-07-25 2018-09-19 Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M. Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry 2018 57 5533 5543 6MC6 Crystal structure of PprA filament from Deinococcus radiodurans 2018-08-30 2018-09-26 Szabla, R.,Wood, K.,Junop, M.S. Crystal structure of PprA from Deinococcus radiodurans To Be Published 0 0 0 0 6B75 Crystal Structure of human NAMPT in complex with NVP-LOQ594 2017-10-03 2018-10-03 Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L. Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors To Be Published 0 0 0 0 6B76 Crystal Structure of human NAMPT in complex with NVP-LVR596 2017-10-03 2018-10-03 Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L. Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors To Be Published 0 0 0 0 5Z99 30315109 Crystal structure of Sialic acid Binding protein from Haemophilus ducreyi with Neu5Ac 2018-02-02 2018-10-24 Gangi Setty, T.,Mowers, J.C.,Hobbs, A.G.,Maiya, S.P.,Syed, S.,Munson Jr., R.S.,Apicella, M.A.,Subramanian, R. Molecular characterization of the interaction of sialic acid with the periplasmic binding protein fromHaemophilus ducreyi. J. Biol. Chem. 2018 293 20073 20084 5ZA4 30315109 Crystal structure of Sialic acid Binding protein from Haemophilus ducreyi 2018-02-06 2018-10-24 Gangi Setty, T.,Mowers, J.C.,Hobbs, A.G.,Maiya, S.P.,Syed, S.,Munson Jr., R.S.,Apicella, M.A.,Subramanian, R. Molecular characterization of the interaction of sialic acid with the periplasmic binding protein fromHaemophilus ducreyi. J. Biol. Chem. 2018 293 20073 20084 6BCE 30357419 Wild-type I-LtrI bound to cognate substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BCF 30357419 I-LtrI G183A bound to cognate substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BCG 30357419 I-LtrI A28G bound to cognate substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BCH I-LtrI E29D bound to cognate substrate (nicked complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R. I-LtrI E29D bound to cognate substrate (nicked complex) To Be Published 0 0 0 0 6BCI 30357419 Wild-type I-LtrI bound to non-cognate C4 substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BCN 30357419 I-LtrI E184D bound to cognate substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BCT 30357419 I-LtrI E184D bound to non-cognate C4 substrate (pre-cleavage complex) 2017-10-20 2018-10-24 McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R. Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res. 2018 46 11990 12007 6BD0 I-OnuI K227Y, D236A bound to cognate substrate (pre-cleavage complex) 2017-10-20 2018-10-24 Laforet, M.,McMurrough, T.A.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R. I-OnuI K227Y, D236A bound to cognate substrate (pre-cleavage complex) To Be Published 0 0 0 0 6BDA Wild-type I-OnuI bound to A3G substrate (post-cleavage complex) 2017-10-22 2018-10-24 Laforet, M.,McMurrough, T.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R. Wild-type I-OnuI bound to A3G substrate (post-cleavage complex) To Be Published 0 0 0 0 6BDB I-OnuI K227Y, D236A bound to A3G substrate (pre-cleavage complex) 2017-10-22 2018-10-24 Laforet, M.,McMurrough, T.A.,Brown, C.,Junop, M.,Zhang, K.,Gloor, G.B. I-OnuI K227Y, D236A bound to A3G substrate (pre-cleavage complex) To Be Published 0 0 0 0 6EW6 30335946 Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand 2017-11-03 2018-10-24 McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M. Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol. 2018 13 3131 3141 6EW7 30335946 Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand 2017-11-03 2018-10-24 McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M. Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol. 2018 13 3131 3141 6EW8 30335946 Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand 2017-11-03 2018-10-24 McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M. Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol. 2018 13 3131 3141 5QIK 30429955 TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide 2018-08-05 2018-10-31 Zhang, Y.,Zhao, Y.,Tebben, A.J.,Sheriff, S.,Ruzanov, M.,Fereshteh, M.P.,Fan, Y.,Lippy, J.,Swanson, J.,Ho, C.P.,Wautlet, B.S.,Rose, A.,Parrish, K.,Yang, Z.,Donnell, A.F.,Zhang, L.,Fink, B.E.,Vite, G.D.,Augustine-Rauch, K.,Fargnoli, J.,Borzilleri, R.M. Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents. 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Acs Pharmacol Transl Sci 2022 5 20 40 7SLV 34967602 Vanin-1 complexed with Compound 3 2021-10-25 2022-01-12 Casimiro-Garcia, A.,Allais, C.,Brennan, A.,Choi, C.,Dower, G.,Farley, K.A.,Fleming, M.,Flick, A.,Frisbie, R.K.,Hall, J.,Hepworth, D.,Jones, H.,Knafels, J.D.,Kortum, S.,Lovering, F.E.,Mathias, J.P.,Mohan, S.,Morgan, P.M.,Parng, C.,Parris, K.,Pullen, N.,Schlerman, F.,Stansfield, J.,Strohbach, J.W.,Vajdos, F.F.,Vincent, F.,Wang, H.,Wang, X.,Webster, R.,Wright, S.W. Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. 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J.Med.Chem. 2022 65 4121 4155 7RJ8 35171586 CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE 2021-07-20 2022-02-23 Hartz, R.A.,Ahuja, V.T.,Nara, S.J.,Kumar, C.M.V.,Manepalli, R.K.V.L.P.,Sarvasiddhi, S.K.,Honkhambe, S.,Patankar, V.,Dasgupta, B.,Rajamani, R.,Muckelbauer, J.K.,Camac, D.M.,Ghosh, K.,Pokross, M.,Kiefer, S.E.,Brown, J.M.,Hunihan, L.,Gulianello, M.,Lewis, M.,Lippy, J.S.,Surti, N.,Hamman, B.D.,Allen, J.,Kostich, W.A.,Bronson, J.J.,Macor, J.E.,Dzierba, C.D. Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. 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Nat Cancer 2022 3 337 354 7LWE 36793435 Crystal structure of the BCL6 BTB domain in complex with OICR-7629 2021-03-01 2022-03-09 Mamai, A.,Chau, A.M.,Wilson, B.J.,Watson, I.D.,Joseph, B.B.,Subramanian, P.R.,Morshed, M.M.,Morin, J.A.,Prakesch, M.A.,Lu, T.,Connolly, P.,Kuntz, D.A.,Pomroy, N.C.,Poda, G.,Nguyen, K.,Marcellus, R.,Strathdee, G.,Theriault, B.,Subramaniam, R.,Mohammed, M.,Abibi, A.,Chan, M.,Winston, J.,Kiyota, T.,Undzys, E.,Aman, A.,Austin, N.,Du Jardin, M.,Packman, K.,Phillippar, U.,Attar, R.,Edwards, J.,O'Meara, J.,Uehling, D.E.,Al-Awar, R.,Prive, G.G.,Isaac, M.B. Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett. 2023 14 199 210 7LWF 36793435 Crystal structure of the BCL6 BTB domain in complex with OICR-9320 2021-03-01 2022-03-09 Mamai, A.,Chau, A.M.,Wilson, B.J.,Watson, I.D.,Joseph, B.B.,Subramanian, P.R.,Morshed, M.M.,Morin, J.A.,Prakesch, M.A.,Lu, T.,Connolly, P.,Kuntz, D.A.,Pomroy, N.C.,Poda, G.,Nguyen, K.,Marcellus, R.,Strathdee, G.,Theriault, B.,Subramaniam, R.,Mohammed, M.,Abibi, A.,Chan, M.,Winston, J.,Kiyota, T.,Undzys, E.,Aman, A.,Austin, N.,Du Jardin, M.,Packman, K.,Phillippar, U.,Attar, R.,Edwards, J.,O'Meara, J.,Uehling, D.E.,Al-Awar, R.,Prive, G.G.,Isaac, M.B. Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett. 2023 14 199 210 7LWG 36793435 Crystal structure of the BCL6 BTB domain in complex with OICR-12694 2021-03-01 2022-03-09 Mamai, A.,Chau, A.M.,Wilson, B.J.,Watson, I.D.,Joseph, B.B.,Subramanian, P.R.,Morshed, M.M.,Morin, J.A.,Prakesch, M.A.,Lu, T.,Connolly, P.,Kuntz, D.A.,Pomroy, N.C.,Poda, G.,Nguyen, K.,Marcellus, R.,Strathdee, G.,Theriault, B.,Subramaniam, R.,Mohammed, M.,Abibi, A.,Chan, M.,Winston, J.,Kiyota, T.,Undzys, E.,Aman, A.,Austin, N.,Du Jardin, M.,Packman, K.,Phillippar, U.,Attar, R.,Edwards, J.,O'Meara, J.,Uehling, D.E.,Al-Awar, R.,Prive, G.G.,Isaac, M.B. Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett. 2023 14 199 210 7U28 35461811 Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) 2022-02-23 2022-03-09 Greasley, S.E.,Noell, S.,Plotnikova, O.,Ferre, R.,Liu, W.,Bolanos, B.,Fennell, K.,Nicki, J.,Craig, T.,Zhu, Y.,Stewart, A.E.,Steppan, C.M. 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Crystal structure of the BCL6 BTB domain in complex with OICR-10256 To Be Published 0 0 0 0 7LZS 36793435 Crystal structure of the BCL6 BTB domain in complex with OICR-11029 2021-03-10 2022-03-16 Mamai, A.,Chau, A.M.,Wilson, B.J.,Watson, I.D.,Joseph, B.B.,Subramanian, P.R.,Morshed, M.M.,Morin, J.A.,Prakesch, M.A.,Lu, T.,Connolly, P.,Kuntz, D.A.,Pomroy, N.C.,Poda, G.,Nguyen, K.,Marcellus, R.,Strathdee, G.,Theriault, B.,Subramaniam, R.,Mohammed, M.,Abibi, A.,Chan, M.,Winston, J.,Kiyota, T.,Undzys, E.,Aman, A.,Austin, N.,Du Jardin, M.,Packman, K.,Phillippar, U.,Attar, R.,Edwards, J.,O'Meara, J.,Uehling, D.E.,Al-Awar, R.,Prive, G.G.,Isaac, M.B. Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. 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Eur.J.Med.Chem. 2023 254 115376 115376 8E69 37080108 Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor 2022-08-22 2022-09-21 Dampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem. 2023 254 115376 115376 8E6A 37080108 Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor 2022-08-22 2022-09-21 Dampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C. Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem. 2023 254 115376 115376 7U3O 36100349 [a2T7] Self-assembling asymmetric tensegrity triangle with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3P 36100349 [3T7] Self-assembling tensegrity triangle with three turns of DNA per axis with R3 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3Q 36100349 [4T7] Self-assembling tensegrity triangle with four turns of DNA per axis with R3 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3R 36100349 [2T7+10] Self-assembling tensegrity triangle with two turns of DNA and the sticky end attachment of a one-turn linker per axis, with R3 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3S 36100349 [2T7+21] Self-assembling tensegrity triangle with two turns of DNA and the sticky end addition of a two-turn linker per axis with R3 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3T 36100349 [F223] Self-assembling tensegrity triangle with two turns, two turns and three turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3U 36100349 [L223] Self-assembling tensegrity triangle with two turns, two turns and three turns of DNA per axis by linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3V 36100349 [F224] Self-assembling tensegrity triangle with two turns, two turns and four turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3W 36100349 [L224] Self-assembling tensegrity triangle with two turns, two turns and four turns of DNA per axis by linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3X 36100349 [F233] Self-assembling tensegrity triangle with two turns, three turns and three turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3Y 36100349 [L233] Self-assembling tensegrity triangle with two turns, three turns and three turns of DNA per axis by linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U3Z 36100349 [F244] Self-assembling tensegrity triangle with two turns, four turns and four turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U40 36100349 [L244] Self-assembling tensegrity triangle with two turns, four turns and four turns of DNA per axis by linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U41 36100349 [F234] Self-assembling tensegrity triangle with two turns, three turns and four turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U42 36100349 [F334] Self-assembling tensegrity triangle with three turns, three turns and four turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U43 36100349 [L334] Self-assembling tensegrity triangle with three turns, three turns and four turns of DNA per axis by extension and linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U44 36100349 [F344] Self-assembling tensegrity triangle with three turns, four turns and four turns of DNA per axis by extension with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 7U45 36100349 [L344] Self-assembling tensegrity triangle with three turns, four turns and four turns of DNA per axis by extension and linker addition with P1 symmetry 2022-02-28 2022-09-28 Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Lu, B.,Ma, Y.,Huang, Q.,Zhu, E.,Chernovolenko, D.,Markus, T.,Jonoska, N.,Mao, C.,Seeman, N.C.,Sha, R. Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants. Adv Mater 2022 34 0 0 8DS5 36100308 X-ray structure of the MK5890 Fab - CD27 antibody-antigen complex 2022-07-21 2022-09-28 Guelen, L.,Fischmann, T.O.,Wong, J.,Mauze, S.,Guadagnoli, M.,Babala, N.,Wagenaars, J.,Juan, V.,Rosen, D.,Prosise, W.,Habraken, M.,Lodewijks, I.,Gu, D.,Stammen-Vogelzangs, J.,Yu, Y.,Baker, J.,Lutje Hulsik, D.,Driessen-Engels, L.,Malashock, D.,Kreijtz, J.,Bertens, A.,de Vries, E.,Bovens, A.,Bramer, A.,Zhang, Y.,Wnek, R.,Troth, S.,Chartash, E.,Dobrenkov, K.,Sadekova, S.,van Elsas, A.,Cheung, J.K.,Fayadat-Dilman, L.,Borst, J.,Beebe, A.M.,Van Eenennaam, H. Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy. J Immunother Cancer 2022 10 0 0 7S7I 36791402 Crystal structure of Fab in complex with MICA alpha3 domain 2021-09-16 2022-10-05 Hogan, J.M.,Lee, P.S.,Wong, S.C.,West, S.M.,Morishige, W.H.,Bee, C.,Tapia, G.C.,Rajpal, A.,Strop, P.,Dollinger, G. Residue-Level Characterization of Antibody Binding Epitopes Using Carbene Chemical Footprinting. Anal.Chem. 2023 95 3922 3931 7SD6 36939292 [T:Hg2+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SD7 36939292 [C:Hg2+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SD8 36939292 [U:Hg2+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDF 36939292 [C:Ag+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDG 36939292 [C:Ag+:C] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDH 36939292 [S:Ag+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDI 36939292 [T:Hg2+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDJ 36939292 [mC:Ag+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDK 36939292 [mC:Ag+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDL 36939292 [S:Ag+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDM 36939292 [U:Ag+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDN 36939292 [C:Ag+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDO 36939292 [iU:Ag+:C] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDQ 36939292 [mC:Ag+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDS 36939292 [C:Ag+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDT 36939292 [iU:Ag+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDU 36939292 [iU:Ag+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDV 36939292 [T:Ag+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDW 36939292 [T:Hg2+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDX 36939292 [U:Hg2+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDY 36939292 [C:Hg2+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SDZ 36939292 [iU:Hg2+:S] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE0 36939292 [iU:Hg2+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE1 36939292 [iU:Hg2+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE2 36939292 [C:Ag+:mC] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE3 36939292 [iU:Hg2+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE4 36939292 [iU:Hg2+:C] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SE5 36939292 [iU:Hg2+:iU] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2021-09-29 2022-10-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7MSR Human E105Qa GTP-specific succinyl-CoA synthetase complexed with succinyl-phosphate, magnesium ion and desulfo-coenzyme A 2021-05-12 2022-10-12 Huang, J.,Fraser, M.E. The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase Acta Crystallogr.,Sect.F 2022 78 363 370 7MSS Human E105Qa GTP-specific succinyl-CoA synthetase complexed with succinate, magnesium ion and CoA 2021-05-12 2022-10-12 Huang, J.,Fraser, M.E. The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase Acta Crystallogr.,Sect.F 2022 78 363 370 7MST Phosphorylated human E105Qa GTP-specific succinyl-CoA synthetase complexed with coenzyme A 2021-05-12 2022-10-12 Huang, J.,Fraser, M.E. The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase Acta Crystallogr.,Sect.F 2022 78 363 370 7SG8 36939292 [T-T] DNA mismatch in a self-assembling rhombohedral lattice 2021-10-05 2022-10-19 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SG9 36939292 [mC-mC] DNA mismatch in a self-assembling rhombohedral lattice at pH 5.5 2021-10-05 2022-10-19 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SGA 36939292 [C-S] DNA mismatch in a self-assembling rhombohedral lattice 2021-10-05 2022-10-19 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SGB 36939292 [C-C] DNA mismatch in a self-assembling rhombohedral lattice at pH 5.5 2021-10-05 2022-10-19 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 0 0 0 7SH1 37198233 Class II UvrA protein - Ecm16 2021-10-07 2022-10-26 Gade, P.,Erlandson, A.,Ullah, A.,Chen, X.,Mathews, I.I.,Mera, P.E.,Kim, C.Y. Structural and functional analyses of the echinomycin resistance conferring protein Ecm16 from Streptomyces lasalocidi. Sci Rep 2023 13 7980 7980 7SLB 37530628 [T:Ag+:T--pH 8.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLC 37530628 [T:Ag+:T--pH 9] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLD 37530628 [T:Ag+:T--pH 9.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLE 37530628 [T:Ag+:T--pH 10] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLF 37530628 [T:Ag+:T--pH 10.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLG 37530628 [T:Ag+:T--pH 11] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLJ 37530628 [U:Ag+:U--pH 8.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLK 37530628 [U:Ag+:U--pH 9] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLL 37530628 [U:Ag+:U--pH 9.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLM 37530628 [U:Ag+:U--pH 10] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLN 37530628 [U:Ag+:U--pH 10.5] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SLO 37530628 [U:Ag+:U--pH 11] Metal-mediated DNA base pair in tensegrity triangle 2021-10-24 2022-10-26 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7RUW Crystal structure of the BCL6 BTB domain in complex with OICR-7859 2021-08-18 2022-11-09 Mamai, A.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-7859 To Be Published 0 0 0 0 7RUX Crystal structure of the BCL6 BTB domain in complex with OICR-8311 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8311 To Be Published 0 0 0 0 7RUY Crystal structure of the BCL6 BTB domain in complex with OICR-8388 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8388 To Be Published 0 0 0 0 7RUZ Crystal structure of the BCL6 BTB domain in complex with OICR-8445 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8445 To Be Published 0 0 0 0 7RV0 Crystal structure of the BCL6 BTB domain in complex with OICR-8446 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8446 To Be Published 0 0 0 0 7RV1 Crystal structure of the BCL6 BTB domain in complex with OICR-8826 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8826 To Be Published 0 0 0 0 7RV2 Crystal structure of the BCL6 BTB domain in complex with OICR-8828 2021-08-18 2022-11-09 Watson, I.,Isaac, M. Crystal structure of the BCL6 BTB domain in complex with OICR-8828 To Be Published 0 0 0 0 7SPL 36585389 [2T3] Self-assembling 3D DNA triangle with three inter-junction base pairs containing the L1 junction and a zero-linked center strand 2021-11-02 2022-11-09 Vecchioni, S.,Lu, B.,Janowski, J.,Woloszyn, K.,Jonoska, N.,Seeman, N.C.,Mao, C.,Ohayon, Y.P.,Sha, R. The Rule of Thirds: Controlling Junction Chirality and Polarity in 3D DNA Tiles. Small 2023 19 0 0 7T0U Crystal structure of the BCL6 BTB domain in complex with OICR-12387 2021-11-30 2022-11-09 Kuntz, D.A.,Prive, G.G. Crystal structure of the BCL6 BTB domain in complex with OICR-12387 To Be Published 0 0 0 0 7SNR 2.00A Resolution Structure of NanoLuc Luciferase 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 2.00A Resolution Structure of NanoLuc Luciferase To be published 0 0 0 0 7SNS 1.55A Resolution Structure of NanoLuc Luciferase 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 1.55A Resolution Structure of NanoLuc Luciferase To be published 0 0 0 0 7SNT 2.20A Resolution Structure of NanoLuc Luciferase with Bound Substrate Analog 3-methoxy-furimazine 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 2.20A Resolution Structure of NanoLuc Luciferase with Bound Substrate Analog 3-methoxy-furimazine To be published 0 0 0 0 7SNW 1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576 To be published 0 0 0 0 7SNX 1.70A Resolution Structure of NanoBiT Complementation Reporter Complex of LgBit and SmBiT Subunits 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 1.70A Resolution Structure of NanoBiT Complementation Reporter Complex of LgBit and SmBiT Subunits To be published 0 0 0 0 7SNY 2.10A Resolution Structure of NanoBiT Complementation Reporter Large Subunit LgBiT 2021-10-28 2022-11-16 Encell, L.P.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Wood, K.V. 2.10A Resolution Structure of NanoBiT Complementation Reporter Large Subunit LgBiT To be published 0 0 0 0 8E2M 36314537 Bruton's tyrosine kinase (BTK) with compound 13 2022-08-15 2022-11-16 Tichenor, M.S.,Wiener, J.J.M.,Rao, N.L.,Bacani, G.M.,Wei, J.,Pooley Deckhut, C.,Barbay, J.K.,Kreutter, K.D.,Chang, L.,Clancy, K.W.,Murrey, H.E.,Wang, W.,Ahn, K.,Huber, M.,Rex, E.,Coe, K.J.,Wu, J.,Rui, H.,Sepassi, K.,Gaudiano, M.,Bekkers, M.,Cornelissen, I.,Packman, K.,Seierstad, M.,Xiouras, C.,Bembenek, S.D.,Alexander, R.,Milligan, C.,Balasubramanian, S.,Lebsack, A.D.,Venable, J.D.,Philippar, U.,Edwards, J.P.,Hirst, G. Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem. 2022 65 14326 14336 7SLR 36812345 HIV Reverse Transcriptase with compound Pyr01 2021-10-24 2022-11-23 Balibar, C.J.,Klein, D.J.,Zamlynny, B.,Diamond, T.L.,Fang, Z.,Cheney, C.A.,Kristoff, J.,Lu, M.,Bukhtiyarova, M.,Ou, Y.,Xu, M.,Ba, L.,Carroll, S.S.,El Marrouni, A.,Fay, J.F.,Forster, A.,Goh, S.L.,Gu, M.,Krosky, D.,Rosenbloom, D.I.S.,Sheth, P.,Wang, D.,Wu, G.,Zebisch, M.,Zhao, T.,Zuck, P.,Grobler, J.,Hazuda, D.J.,Howell, B.J.,Converso, A. Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med 2023 15 0 0 7SLS 36812345 HIV Reverse Transcriptase with compound Pyr02 2021-10-24 2022-11-23 Balibar, C.J.,Klein, D.J.,Zamlynny, B.,Diamond, T.L.,Fang, Z.,Cheney, C.A.,Kristoff, J.,Lu, M.,Bukhtiyarova, M.,Ou, Y.,Xu, M.,Ba, L.,Carroll, S.S.,El Marrouni, A.,Fay, J.F.,Forster, A.,Goh, S.L.,Gu, M.,Krosky, D.,Rosenbloom, D.I.S.,Sheth, P.,Wang, D.,Wu, G.,Zebisch, M.,Zhao, T.,Zuck, P.,Grobler, J.,Hazuda, D.J.,Howell, B.J.,Converso, A. Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med 2023 15 0 0 7SM0 37530628 [T:Hg2+/Hg2+:T--pH 8.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM1 37530628 [T:Hg2+/Hg2+:T--pH 9] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM2 37530628 [T:Hg2+/Ag+:T--pH 9.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM3 37530628 [T:Hg2+/Ag+:T--pH 10] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM4 37530628 [T:Hg2+/Ag+:T--pH 10.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM5 37530628 [T:Ag+/Ag+:T--pH 11] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM6 37530628 [U:Hg2+/Hg2+:U--pH 8.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM7 37530628 [U:Hg2+/Ag+:U--pH 9] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM8 37530628 [U:Hg2+/Ag+:U--pH 9.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SM9 37530628 [U:Hg2+/Ag+:U--pH 10] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SMA 37530628 [U:Hg2+/Ag+:U--pH 10.5] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 7SMB 37530628 [U:Ag+/Ag+:U--pH 11] Metal-mediated DNA base pair in tensegrity triangle in Ag+ and Hg2+ solution 2021-10-25 2022-11-23 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 8E1X 36356320 FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) 2022-08-11 2022-11-23 Shvartsbart, A.,Roach, J.J.,Witten, M.R.,Koblish, H.,Harris, J.J.,Covington, M.,Hess, R.,Lin, L.,Frascella, M.,Truong, L.,Leffet, L.,Conlen, P.,Beshad, E.,Klabe, R.,Katiyar, K.,Kaldon, L.,Young-Sciame, R.,He, X.,Petusky, S.,Chen, K.J.,Horsey, A.,Lei, H.T.,Epling, L.B.,Deller, M.C.,Vechorkin, O.,Yao, W. Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3. J.Med.Chem. 2022 65 15433 15442 8EQ9 36297668 Co-crystal structure of PERK with compound 11 2022-10-07 2022-11-30 Stokes, M.E.,Surman, M.D.,Calvo, V.,Surguladze, D.,Li, A.H.,Gasparek, J.,Betzenhauser, M.,Zhu, G.,Du, H.,Rigby, A.C.,Mulvihill, M.J. Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors. Pharmaceutics 2022 14 0 0 7T0S Crystal structure of the BCL6 BTB domain in complex with OICR-11864 2021-11-30 2022-12-14 Kuntz, D.A.,Prive, G.G. Crystal structure of the BCL6 BTB domain in complex with OICR-11864 To Be Published 0 0 0 0 7T0T Crystal structure of the BCL6 BTB domain in complex with OICR-10562 2021-11-30 2022-12-14 Kuntz, D.A.,Prive, G.G. Crystal structure of the BCL6 BTB domain in complex with OICR-10562 To Be Published 0 0 0 0 7UWO 36534810 Structure of beta-catenin in complex with FP05874, a Helicon Polypeptide 2022-05-03 2022-12-28 Li, K.,Tokareva, O.S.,Thomson, T.M.,Wahl, S.C.T.,Travaline, T.L.,Ramirez, J.D.,Choudary, S.K.,Agarwal, S.,Walkup 4th, W.G.,Olsen, T.J.,Brennan, M.J.,Verdine, G.L.,McGee, J.H. De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries. Proc.Natl.Acad.Sci.USA 2022 119 0 0 8CS7 36520622 [CCG/CCG] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2022-12-28 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS8 36520622 [High G:C, High Vapor Diffusion] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2022-12-28 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7T82 37098341 Crystal Structure of LEUKOCIDIN E/CENTYRIN S26/FAB B438 2021-12-15 2023-01-11 Buckley, P.T.,Chan, R.,Fernandez, J.,Luo, J.,Lacey, K.A.,DuMont, A.L.,O'Malley, A.,Brezski, R.J.,Zheng, S.,Malia, T.,Whitaker, B.,Zwolak, A.,Payne, A.,Clark, D.,Sigg, M.,Lacy, E.R.,Kornilova, A.,Kwok, D.,McCarthy, S.,Wu, B.,Morrow, B.,Nemeth-Seay, J.,Petley, T.,Wu, S.,Strohl, W.R.,Lynch, A.S.,Torres, V.J. Multivalent human antibody-centyrin fusion protein to prevent and treat Staphylococcus aureus infections. Cell Host Microbe 2023 31 751 0 7T86 37098341 Crystal Structure of Fab CR5133 / Phospho-SD Peptide Complex 2021-12-15 2023-01-11 Buckley, P.T.,Chan, R.,Fernandez, J.,Luo, J.,Lacey, K.A.,DuMont, A.L.,O'Malley, A.,Brezski, R.J.,Zheng, S.,Malia, T.,Whitaker, B.,Zwolak, A.,Payne, A.,Clark, D.,Sigg, M.,Lacy, E.R.,Kornilova, A.,Kwok, D.,McCarthy, S.,Wu, B.,Morrow, B.,Nemeth-Seay, J.,Petley, T.,Wu, S.,Strohl, W.R.,Lynch, A.S.,Torres, V.J. Multivalent human antibody-centyrin fusion protein to prevent and treat Staphylococcus aureus infections. Cell Host Microbe 2023 31 751 0 7T87 37098341 CRYSTAL STRUCTURE OF LEUKOCIDIN AB/CENTYRIN S17/FAB 214F COMPLEX 2021-12-15 2023-01-11 Buckley, P.T.,Chan, R.,Fernandez, J.,Luo, J.,Lacey, K.A.,DuMont, A.L.,O'Malley, A.,Brezski, R.J.,Zheng, S.,Malia, T.,Whitaker, B.,Zwolak, A.,Payne, A.,Clark, D.,Sigg, M.,Lacy, E.R.,Kornilova, A.,Kwok, D.,McCarthy, S.,Wu, B.,Morrow, B.,Nemeth-Seay, J.,Petley, T.,Wu, S.,Strohl, W.R.,Lynch, A.S.,Torres, V.J. Multivalent human antibody-centyrin fusion protein to prevent and treat Staphylococcus aureus infections. Cell Host Microbe 2023 31 751 0 7TFZ [T:Ag+/Hg2+:T--(pH8.5-pH11; 5s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 for 5s 2022-01-07 2023-01-11 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG0 [T:Ag+/Hg2+:T--(pH8.5-pH11; 30s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 for 30s 2022-01-07 2023-01-11 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG1 [T:Ag+/Hg2+:T--(pH8.5-pH11; 60s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 for 60s 2022-01-07 2023-01-11 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG2 [T:Ag+/Hg2+:T--(pH8.5-pH11; 90s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 for 90s 2022-01-07 2023-01-11 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 8CS1 36520622 [GA/CT] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS2 36520622 [(1AP)G/TC] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS3 36520622 [CAG/TCG] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS4 36520622 [AGC/GTC] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS5 36520622 [GGA/CTC] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CS6 36520622 [AGG/CTC] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-05-12 2023-01-11 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8DKB 36562986 Crystal Structure of human YEATS4 in complex with Pfizer small molecule compound 3b 2022-07-05 2023-01-11 Londregan, A.T.,Aitmakhanova, K.,Bennett, J.,Byrnes, L.J.,Canterbury, D.P.,Cheng, X.,Christott, T.,Clemens, J.,Coffey, S.B.,Dias, J.M.,Dowling, M.S.,Farnie, G.,Fedorov, O.,Fennell, K.F.,Gamble, V.,Gileadi, C.,Giroud, C.,Harris, M.R.,Hollingshead, B.D.,Huber, K.,Korczynska, M.,Lapham, K.,Loria, P.M.,Narayanan, A.,Owen, D.R.,Raux, B.,Sahasrabudhe, P.V.,Ruggeri, R.B.,Saez, L.D.,Stock, I.A.,Thuma, B.A.,Tsai, A.,Varghese, A.E. Discovery of High-Affinity Small-Molecule Binders of the Epigenetic Reader YEATS4. J.Med.Chem. 2023 66 460 472 8CYM 36520622 [2T7+9bp Linker] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle with 9 bp Sticky-End Linker 2022-05-24 2023-01-18 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CYN 36520622 [2T7+20bp Linker] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle with 20 bp Sticky-End Linker 2022-05-24 2023-01-18 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8DAG 36520622 [8 bp center] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-06-13 2023-01-18 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8DAH 36520622 [20 bp edge] Self-Assembled 3D DNA Hexagonal Tensegrity Triangle 2022-06-13 2023-01-18 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8DCJ 36520622 [A:T] Self-Assembled 3D DNA Rhombohedral Tensegrity Triangle 2022-06-16 2023-01-18 Lu, B.,Woloszyn, K.,Ohayon, Y.P.,Yang, B.,Zhang, C.,Mao, C.,Seeman, N.C.,Vecchioni, S.,Sha, R. Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7TFT [T:Ag+/Hg2+:T--(pH11-pH7; 5s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 5s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TFU [T:Ag+/Hg2+:T--(pH11-pH7; 30s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 30s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TFV [T:Ag+/Hg2+:T--(pH11-pH7; 60s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 60s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TFW [T:Ag+/Hg2+:T--(pH11-pH7; 60s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 60s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TFX [T:Ag+/Hg2+:T--(pH11-pH7; 120s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 120s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TFY [T:Ag+/Hg2+:T--(pH11-pH7; 300s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 for 300s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG4 [T:Ag+/Hg2+:T--(pH11-pH7; 5s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 5s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG6 [T:Ag+/Hg2+:T--(pH11-pH7; 30s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 30s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG7 [T:Ag+/Hg2+:T--(pH11-pH7; 60s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 60s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG8 [T:Ag+/Hg2+:T--(pH11-pH7; 90s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 90s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TG9 [T:Ag+/Hg2+:T--(pH11-pH7; 300s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 11 and soaked in pH 7 with Ag+ and Hg2+ for 300s 2022-01-07 2023-01-25 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7UCC 36039764 Transcription factor FosB/JunD bZIP domain in the reduced form 2022-03-16 2023-01-25 Kumar, A.,Aglyamova, G.,Yim, Y.Y.,Bailey, A.O.,Lynch, H.M.,Powell, R.T.,Nguyen, N.D.,Rosenthal, Z.,Zhao, W.N.,Li, Y.,Chen, J.,Fan, S.,Lee, H.,Russell, W.K.,Stephan, C.,Robison, A.J.,Haggarty, S.J.,Nestler, E.J.,Zhou, J.,Machius, M.,Rudenko, G. Chemically targeting the redox switch in AP1 transcription factor Delta FOSB. Nucleic Acids Res. 2022 50 9548 9567 7UCD 36039764 Transcription factor FosB/JunD bZIP domain covalently modified with the cysteine-targeting alpha-haloketone compound Z2159931480 2022-03-16 2023-01-25 Kumar, A.,Aglyamova, G.,Yim, Y.Y.,Bailey, A.O.,Lynch, H.M.,Powell, R.T.,Nguyen, N.D.,Rosenthal, Z.,Zhao, W.N.,Li, Y.,Chen, J.,Fan, S.,Lee, H.,Russell, W.K.,Stephan, C.,Robison, A.J.,Haggarty, S.J.,Nestler, E.J.,Zhou, J.,Machius, M.,Rudenko, G. Chemically targeting the redox switch in AP1 transcription factor Delta FOSB. Nucleic Acids Res. 2022 50 9548 9567 8D31 36408817 [AG/TC] Self-Assembled 3D DNA Cubic Tensegrity Triangle with 24 bp Arm Length 2022-05-31 2023-01-25 Lu, B.,Vecchioni, S.,Ohayon, Y.P.,Woloszyn, K.,Markus, T.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R. Highly Symmetric, Self-Assembling 3D DNA Crystals with Cubic and Trigonal Lattices. Small 2023 19 0 0 8D93 36585389 [2T7] Self-assembling tensegrity triangle with R3 symmetry at 2.96 A resolution, update and junction cut for entry 3GBI 2022-06-09 2023-01-25 Vecchioni, S.,Lu, B.,Janowski, J.,Woloszyn, K.,Jonoska, N.,Seeman, N.C.,Mao, C.,Ohayon, Y.P.,Sha, R. The Rule of Thirds: Controlling Junction Chirality and Polarity in 3D DNA Tiles. Small 2023 19 0 0 8DAP 36408817 [GA/TC] Self-Assembled 3D DNA Tensegrity Triangle with 24 bp Arm Length forming a Trigonal Hexagon 2022-06-13 2023-01-25 Lu, B.,Vecchioni, S.,Ohayon, Y.P.,Woloszyn, K.,Markus, T.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R. Highly Symmetric, Self-Assembling 3D DNA Crystals with Cubic and Trigonal Lattices. Small 2023 19 0 0 7TG3 [T:Ag+/Hg2+:T--(pH8.5-pH11; 300s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 for 300s 2022-01-07 2023-02-01 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TGA [T:Ag+/Hg2+:T--(pH8.5-pH11; 30s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 with Ag+ and Hg2+ for 30s 2022-01-07 2023-02-01 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TGB [T:Ag+/Hg2+:T--(pH8.5-pH11; 60s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 with Ag+ and Hg2+ for 60s 2022-01-07 2023-02-01 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TGC [T:Ag+/Hg2+:T--(pH8.5-pH11; 90s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 with Ag+ and Hg2+ for 90s 2022-01-07 2023-02-01 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TGD [T:Ag+/Hg2+:T--(pH8.5-pH11; 300s in metals)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 8.5 and soaked in pH 11 with Ag+ and Hg2+ for 300s 2022-01-07 2023-02-01 Lu, B.,Ohayon, Y.P.,Sha, R.,Woloszyn, K.,Rothschild, L.,Wind, S.,Hendrickson, W.,Mao, C.,Seeman, N.C.,Vecchioni, S. Crystallographic pH Titration of Silver and Mercury Mediated DNA Base Pairs To Be Published 0 0 0 0 7TI3 37530628 [T:Hg2+:T--pH 11] Metal-mediated DNA base pair in tensegrity triangle 2022-01-12 2023-02-01 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 8DI4 36624931 Discovery of MK-8189, a highly potent and selective PDE10A inhibitor for the treatment of schizophrenia 2022-06-28 2023-02-08 Layton, M.E.,Kern, J.C.,Hartingh, T.J.,Shipe, W.D.,Raheem, I.,Kandebo, M.,Hayes, R.P.,Huszar, S.,Eddins, D.,Ma, B.,Fuerst, J.,Wollenberg, G.K.,Li, J.,Fritzen, J.,McGaughey, G.B.,Uslaner, J.M.,Smith, S.M.,Coleman, P.J.,Cox, C.D. Discovery of MK-8189, a Highly Potent and Selective PDE10A Inhibitor for the Treatment of Schizophrenia. J.Med.Chem. 2023 66 1157 1171 8EYN 36590518 Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form 2022-10-28 2023-02-08 Grell, T.A.J.,Mason, M.,Thompson, A.A.,Gomez-Tamayo, J.C.,Riley, D.,Wagner, M.V.,Steele, R.,Ortiz-Meoz, R.F.,Wadia, J.,Shaffer, P.L.,Tresadern, G.,Sharma, S.,Yu, X. Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon 2022 8 0 0 8EYO 36590518 Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 with NADP bound 2022-10-28 2023-02-08 Grell, T.A.J.,Mason, M.,Thompson, A.A.,Gomez-Tamayo, J.C.,Riley, D.,Wagner, M.V.,Steele, R.,Ortiz-Meoz, R.F.,Wadia, J.,Shaffer, P.L.,Tresadern, G.,Sharma, S.,Yu, X. Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon 2022 8 0 0 8G4V Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol 2023-02-10 2023-02-22 Plapp, B.V.,Kovaleva, E.G. Histidine-51 facilitates deprotonation of the zinc-bound ligand during catalysis by horse liver alcohol dehydrogenase To Be Published 0 0 0 0 8FAV 36793423 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 ANDINDAZOLE ACID BOUND IN H12-POCKET 2022-11-28 2023-03-01 Schnute, M.E.,Trujillo, J.I.,Lee, K.L.,Unwalla, R.,Vajdos, F.F.,Kauppi, B.,Nuhant, P.,Flick, A.C.,Crouse, K.K.,Zhao, Y.,Samuel, A.,Lombardo, V.,Taylor, A.P.,Brault, A.L.,Knafels, J.D.,Vazquez, M.L.,Berstein, G. Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists. Acs Med.Chem.Lett. 2023 14 191 198 8FB1 36793423 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET 2022-11-29 2023-03-01 Schnute, M.E.,Trujillo, J.I.,Lee, K.L.,Unwalla, R.,Vajdos, F.F.,Kauppi, B.,Nuhant, P.,Flick, A.C.,Crouse, K.K.,Zhao, Y.,Samuel, A.,Lombardo, V.,Taylor, A.P.,Brault, A.L.,Knafels, J.D.,Vazquez, M.L.,Berstein, G. Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists. Acs Med.Chem.Lett. 2023 14 191 198 8FB2 36793423 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET 2022-11-29 2023-03-01 Schnute, M.E.,Trujillo, J.I.,Lee, K.L.,Unwalla, R.,Vajdos, F.F.,Kauppi, B.,Nuhant, P.,Flick, A.C.,Crouse, K.K.,Zhao, Y.,Samuel, A.,Lombardo, V.,Taylor, A.P.,Brault, A.L.,Knafels, J.D.,Vazquez, M.L.,Berstein, G. Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists. Acs Med.Chem.Lett. 2023 14 191 198 7UOX 36475645 NDM1-inhibitor co-structure 2022-04-14 2023-03-08 Mandal, M.,Xiao, L.,Pan, W.,Scapin, G.,Li, G.,Tang, H.,Yang, S.W.,Pan, J.,Root, Y.,de Jesus, R.K.,Yang, C.,Prosise, W.,Dayananth, P.,Mirza, A.,Therien, A.G.,Young, K.,Flattery, A.,Garlisi, C.,Zhang, R.,Chu, D.,Sheth, P.,Chu, I.,Wu, J.,Markgraf, C.,Kim, H.Y.,Painter, R.,Mayhood, T.W.,DiNunzio, E.,Wyss, D.F.,Buevich, A.V.,Fischmann, T.,Pasternak, A.,Dong, S.,Hicks, J.D.,Villafania, A.,Liang, L.,Murgolo, N.,Black, T.,Hagmann, W.K.,Tata, J.,Parmee, E.R.,Weber, A.E.,Su, J.,Tang, H. Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem. 2022 65 16234 16251 7UOY 36475645 NDM1-inhibitor co-structure 2022-04-14 2023-03-08 Mandal, M.,Xiao, L.,Pan, W.,Scapin, G.,Li, G.,Tang, H.,Yang, S.W.,Pan, J.,Root, Y.,de Jesus, R.K.,Yang, C.,Prosise, W.,Dayananth, P.,Mirza, A.,Therien, A.G.,Young, K.,Flattery, A.,Garlisi, C.,Zhang, R.,Chu, D.,Sheth, P.,Chu, I.,Wu, J.,Markgraf, C.,Kim, H.Y.,Painter, R.,Mayhood, T.W.,DiNunzio, E.,Wyss, D.F.,Buevich, A.V.,Fischmann, T.,Pasternak, A.,Dong, S.,Hicks, J.D.,Villafania, A.,Liang, L.,Murgolo, N.,Black, T.,Hagmann, W.K.,Tata, J.,Parmee, E.R.,Weber, A.E.,Su, J.,Tang, H. Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem. 2022 65 16234 16251 7UP1 36475645 NDM1-inhibitor co-structure 2022-04-14 2023-03-08 Mandal, M.,Xiao, L.,Pan, W.,Scapin, G.,Li, G.,Tang, H.,Yang, S.W.,Pan, J.,Root, Y.,de Jesus, R.K.,Yang, C.,Prosise, W.,Dayananth, P.,Mirza, A.,Therien, A.G.,Young, K.,Flattery, A.,Garlisi, C.,Zhang, R.,Chu, D.,Sheth, P.,Chu, I.,Wu, J.,Markgraf, C.,Kim, H.Y.,Painter, R.,Mayhood, T.W.,DiNunzio, E.,Wyss, D.F.,Buevich, A.V.,Fischmann, T.,Pasternak, A.,Dong, S.,Hicks, J.D.,Villafania, A.,Liang, L.,Murgolo, N.,Black, T.,Hagmann, W.K.,Tata, J.,Parmee, E.R.,Weber, A.E.,Su, J.,Tang, H. Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem. 2022 65 16234 16251 7UP2 36475645 NDM1-inhibitor co-structure 2022-04-14 2023-03-08 Mandal, M.,Xiao, L.,Pan, W.,Scapin, G.,Li, G.,Tang, H.,Yang, S.W.,Pan, J.,Root, Y.,de Jesus, R.K.,Yang, C.,Prosise, W.,Dayananth, P.,Mirza, A.,Therien, A.G.,Young, K.,Flattery, A.,Garlisi, C.,Zhang, R.,Chu, D.,Sheth, P.,Chu, I.,Wu, J.,Markgraf, C.,Kim, H.Y.,Painter, R.,Mayhood, T.W.,DiNunzio, E.,Wyss, D.F.,Buevich, A.V.,Fischmann, T.,Pasternak, A.,Dong, S.,Hicks, J.D.,Villafania, A.,Liang, L.,Murgolo, N.,Black, T.,Hagmann, W.K.,Tata, J.,Parmee, E.R.,Weber, A.E.,Su, J.,Tang, H. Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem. 2022 65 16234 16251 7UP3 36475645 NDM1-inhibitor co-structure 2022-04-14 2023-03-08 Mandal, M.,Xiao, L.,Pan, W.,Scapin, G.,Li, G.,Tang, H.,Yang, S.W.,Pan, J.,Root, Y.,de Jesus, R.K.,Yang, C.,Prosise, W.,Dayananth, P.,Mirza, A.,Therien, A.G.,Young, K.,Flattery, A.,Garlisi, C.,Zhang, R.,Chu, D.,Sheth, P.,Chu, I.,Wu, J.,Markgraf, C.,Kim, H.Y.,Painter, R.,Mayhood, T.W.,DiNunzio, E.,Wyss, D.F.,Buevich, A.V.,Fischmann, T.,Pasternak, A.,Dong, S.,Hicks, J.D.,Villafania, A.,Liang, L.,Murgolo, N.,Black, T.,Hagmann, W.K.,Tata, J.,Parmee, E.R.,Weber, A.E.,Su, J.,Tang, H. Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem. 2022 65 16234 16251 8DSF 36864023 Structure of cIAP1 with BCCov 2022-07-22 2023-03-08 Schiemer, J.,Maxwell, A.,Horst, R.,Liu, S.,Uccello, D.P.,Borzilleri, K.,Rajamohan, N.,Brown, M.F.,Calabrese, M.F. A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun 2023 14 1189 1189 8DSO 36864023 Structure of cIAP1, BTK and BCCov 2022-07-22 2023-03-08 Schiemer, J.,Maxwell, A.,Horst, R.,Liu, S.,Uccello, D.P.,Borzilleri, K.,Rajamohan, N.,Brown, M.F.,Calabrese, M.F. A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun 2023 14 1189 1189 8E5M 36822300 Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 2022-08-22 2023-03-08 Gathiaka, S.,Palte, R.L.,So, S.S.,Chai, X.,Richard Miller, J.,Kuvelkar, R.,Wen, X.,Cifelli, S.,Kreamer, A.,Liaw, A.,McLaren, D.G.,Fischer, C. Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett. 2023 84 129193 129193 8E5N 36822300 Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 2022-08-22 2023-03-08 Gathiaka, S.,Palte, R.L.,So, S.S.,Chai, X.,Richard Miller, J.,Kuvelkar, R.,Wen, X.,Cifelli, S.,Kreamer, A.,Liaw, A.,McLaren, D.G.,Fischer, C. Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett. 2023 84 129193 129193 8EGD 36717078 Branched chain ketoacid dehydrogenase kinase in complex with inhibitor 2022-09-12 2023-03-08 Liu, S.,Kormos, B.L.,Knafels, J.D.,Sahasrabudhe, P.V.,Rosado, A.,Sommese, R.F.,Reyes, A.R.,Ward, J.,Roth Flach, R.J.,Wang, X.,Buzon, L.M.,Reese, M.R.,Bhattacharya, S.K.,Omoto, K.,Filipski, K.J. Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors. J.Biol.Chem. 2023 299 102959 102959 8EGF 36717078 Branched chain ketoacid dehydrogenase kinase in complex with inhibitor 2022-09-12 2023-03-08 Liu, S.,Kormos, B.L.,Knafels, J.D.,Sahasrabudhe, P.V.,Rosado, A.,Sommese, R.F.,Reyes, A.R.,Ward, J.,Roth Flach, R.J.,Wang, X.,Buzon, L.M.,Reese, M.R.,Bhattacharya, S.K.,Omoto, K.,Filipski, K.J. Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors. J.Biol.Chem. 2023 299 102959 102959 8EGQ 36717078 Branched chain ketoacid dehydrogenase kinase complexes 2022-09-13 2023-03-08 Liu, S.,Kormos, B.L.,Knafels, J.D.,Sahasrabudhe, P.V.,Rosado, A.,Sommese, R.F.,Reyes, A.R.,Ward, J.,Roth Flach, R.J.,Wang, X.,Buzon, L.M.,Reese, M.R.,Bhattacharya, S.K.,Omoto, K.,Filipski, K.J. Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors. J.Biol.Chem. 2023 299 102959 102959 8EGU 36717078 Branched chain ketoacid dehydrogenase kinase complexes 2022-09-13 2023-03-08 Liu, S.,Kormos, B.L.,Knafels, J.D.,Sahasrabudhe, P.V.,Rosado, A.,Sommese, R.F.,Reyes, A.R.,Ward, J.,Roth Flach, R.J.,Wang, X.,Buzon, L.M.,Reese, M.R.,Bhattacharya, S.K.,Omoto, K.,Filipski, K.J. Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors. J.Biol.Chem. 2023 299 102959 102959 8FF9 36902100 Crystal structure of Apo Dps protein (PA0962) from Pseudomonas aeruginosa (orthorhombic form) 2022-12-08 2023-03-08 Rajapaksha, N.,Soldano, A.,Yao, H.,Donnarumma, F.,Kashipathy, M.M.,Seibold, S.,Battaile, K.P.,Lovell, S.,Rivera, M. Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci 2023 24 0 0 8FFA 36902100 Crystal structure of Apo Dps protein (PA0962) from Pseudomonas aeruginosa (cubic form) 2022-12-08 2023-03-08 Rajapaksha, N.,Soldano, A.,Yao, H.,Donnarumma, F.,Kashipathy, M.M.,Seibold, S.,Battaile, K.P.,Lovell, S.,Rivera, M. Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci 2023 24 0 0 8FFC 36902100 Crystal structure of iron bound Dps protein (PA0962) from Pseudomonas aeruginosa (cubic form) 2022-12-08 2023-03-08 Rajapaksha, N.,Soldano, A.,Yao, H.,Donnarumma, F.,Kashipathy, M.M.,Seibold, S.,Battaile, K.P.,Lovell, S.,Rivera, M. Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci 2023 24 0 0 7TPM Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi 2022-01-25 2023-03-15 Lovell, S.,Kashipathy, M.M.,Battaile, K.P.,Zueckert, W.R. Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi To be published 0 0 0 0 8DJC 36950863 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide 2022-06-30 2023-03-22 Hartz, R.A.,Ahuja, V.T.,Sivaprakasam, P.,Xiao, H.,Krause, C.M.,Clarke, W.J.,Kish, K.,Lewis, H.,Szapiel, N.,Ravirala, R.,Mutalik, S.,Nakmode, D.,Shah, D.,Burton, C.R.,Macor, J.E.,Dubowchik, G.M. Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors. J.Med.Chem. 2023 66 4231 4252 8DJD 36669575 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE 2022-06-30 2023-03-22 Luo, G.,Chen, L.,Jacutin-Porte, S.,Han, Y.,Burton, C.R.,Xiao, H.,Krause, C.M.,Cao, Y.,Liu, N.,Kish, K.,Lewis, H.A.,Macor, J.E.,Dubowchik, G.M. Structure-activity relationship (SAR) studies on substituted N-(pyridin-3-yl)-2-amino-isonicotinamides as highly potent and selective glycogen synthase kinase-3 (GSK-3) inhibitors. Bioorg.Med.Chem.Lett. 2023 81 129143 129143 8DJE 36950863 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE 2022-06-30 2023-03-22 Hartz, R.A.,Ahuja, V.T.,Sivaprakasam, P.,Xiao, H.,Krause, C.M.,Clarke, W.J.,Kish, K.,Lewis, H.,Szapiel, N.,Ravirala, R.,Mutalik, S.,Nakmode, D.,Shah, D.,Burton, C.R.,Macor, J.E.,Dubowchik, G.M. Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors. J.Med.Chem. 2023 66 4231 4252 7UJZ 37530628 [T:Cd2+/Hg2+:T--pH 11] Metal-mediated DNA base pair in tensegrity triangle 2022-03-31 2023-04-05 Lu, B.,Ohayon, Y.P.,Woloszyn, K.,Yang, C.F.,Yoder, J.B.,Rothschild, L.J.,Wind, S.J.,Hendrickson, W.A.,Mao, C.,Seeman, N.C.,Canary, J.W.,Sha, R.,Vecchioni, S. Heterobimetallic Base Pair Programming in Designer 3D DNA Crystals. J.Am.Chem.Soc. 2023 145 17945 17953 8E4D 37268326 [U:Ag+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2022-08-18 2023-04-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 35 0 0 8E4E 37268326 [T:Ag+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2022-08-18 2023-04-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 35 0 0 8EG4 37268326 [iU:Ag+:iU] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice 2022-09-10 2023-04-05 Vecchioni, S.,Lu, B.,Livernois, W.,Ohayon, Y.P.,Yoder, J.B.,Yang, C.F.,Woloszyn, K.,Bernfeld, W.,Anantram, M.P.,Canary, J.W.,Hendrickson, W.A.,Rothschild, L.J.,Mao, C.,Wind, S.J.,Seeman, N.C.,Sha, R. Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction. Adv Mater 2023 35 0 0 8FH4 36940470 Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile 2022-12-13 2023-04-05 Gallego, R.A.,Bernier, L.,Chen, H.,Cho-Schultz, S.,Chung, L.,Collins, M.,Del Bel, M.,Elleraas, J.,Costa Jones, C.,Cronin, C.N.,Edwards, M.,Fang, X.,Fisher, T.,He, M.,Hoffman, J.,Huo, R.,Jalaie, M.,Johnson, E.,Johnson, T.W.,Kania, R.S.,Kraus, M.,Lafontaine, J.,Le, P.,Liu, T.,Maestre, M.,Matthews, J.,McTigue, M.,Miller, N.,Mu, Q.,Qin, X.,Ren, S.,Richardson, P.,Rohner, A.,Sach, N.,Shao, L.,Smith, G.,Su, R.,Sun, B.,Timofeevski, S.,Tran, P.,Wang, S.,Wang, W.,Zhou, R.,Zhu, J.,Nair, S.K. Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. 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J.Med.Chem. 2023 66 4888 4909 7UJ3 37023209 Crystal structure of Human respiratory syncytial virus F variant (construct pXCS847A) 2022-03-30 2023-04-19 Che, Y.,Gribenko, A.V.,Song, X.,Handke, L.D.,Efferen, K.S.,Tompkins, K.,Kodali, S.,Nunez, L.,Prasad, A.K.,Phelan, L.M.,Ammirati, M.,Yu, X.,Lees, J.A.,Chen, W.,Martinez, L.,Roopchand, V.,Han, S.,Qiu, X.,DeVincenzo, J.P.,Jansen, K.U.,Dormitzer, P.R.,Swanson, K.A. Rational design of a highly immunogenic prefusion-stabilized F glycoprotein antigen for a respiratory syncytial virus vaccine. Sci Transl Med 2023 15 0 0 8DY0 37074212 Crystal Structure of spFv GLK1 HL 2022-08-03 2023-05-03 Boucher, L.E.,Prinslow, E.G.,Feldkamp, M.,Yi, F.,Nanjunda, R.,Wu, S.J.,Liu, T.,Lacy, E.R.,Jacobs, S.,Kozlyuk, N.,Del Rosario, B.,Wu, B.,Aquino, P.,Davidson, R.C.,Heyne, S.,Mazzanti, N.,Testa, J.,Diem, M.D.,Gorre, E.,Mahan, A.,Nanda, H.,Gunawardena, H.P.,Gervais, A.,Armstrong, A.A.,Teplyakov, A.,Huang, C.,Zwolak, A.,Chowdhury, P.,Cheung, W.C.,Luo, J. 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Nat Commun 2023 14 4812 4812 8F5S 37558654 human branched chain ketoacid dehydrogenase kinase in complex with inhibitors 2022-11-15 2023-07-05 Roth Flach, R.J.,Bollinger, E.,Reyes, A.R.,Laforest, B.,Kormos, B.L.,Liu, S.,Reese, M.R.,Martinez Alsina, L.A.,Buzon, L.,Zhang, Y.,Bechle, B.,Rosado, A.,Sahasrabudhe, P.V.,Knafels, J.,Bhattacharya, S.K.,Omoto, K.,Stansfield, J.C.,Hurley, L.D.,Song, L.,Luo, L.,Breitkopf, S.B.,Monetti, M.,Cunio, T.,Tierney, B.,Geoly, F.J.,Delmore, J.,Siddall, C.P.,Xue, L.,Yip, K.N.,Kalgutkar, A.S.,Miller, R.A.,Zhang, B.B.,Filipski, K.J. Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels. Nat Commun 2023 14 4812 4812 8G0F 37505680 Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 5.5) 2023-01-31 2023-07-05 Rodnin, M.V.,Vasques-Montes, V.,Kyrychenko, A.,Oliveira, N.F.B.,Kashipathy, M.M.,Battaile, K.P.,Douglas, J.,Lovell, S.,Machuqueiro, M.,Ladokhin, A.S. 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Proc.Natl.Acad.Sci.USA 2024 121 0 0 8SJS 38684000 [3T18] Self-assembling right-handed tensegrity triangle with 18 interjunction base pairs and P63 symmetry 2023-04-18 2024-04-24 Janowski, J.,Pham, V.A.B.,Vecchioni, S.,Woloszyn, K.,Lu, B.,Zou, Y.,Erkalo, B.,Perren, L.,Rueb, J.,Madnick, J.,Mao, C.,Saito, M.,Ohayon, Y.P.,Jonoska, N.,Sha, R. Engineering tertiary chirality in helical biopolymers. Proc.Natl.Acad.Sci.USA 2024 121 0 0 8SJT 38684000 [3T14+10] Self-assembling left-handed tensegrity triangle with 14 interjunction base pairs and a 10 bp linker with R3 symmetry 2023-04-18 2024-04-24 Janowski, J.,Pham, V.A.B.,Vecchioni, S.,Woloszyn, K.,Lu, B.,Zou, Y.,Erkalo, B.,Perren, L.,Rueb, J.,Madnick, J.,Mao, C.,Saito, M.,Ohayon, Y.P.,Jonoska, N.,Sha, R. Engineering tertiary chirality in helical biopolymers. Proc.Natl.Acad.Sci.USA 2024 121 0 0 8SJU 38684000 [4T17] Self-assembling right-handed four-turn tensegrity triangle with 17 interjunction base pairs and R3 symmetry 2023-04-18 2024-04-24 Janowski, J.,Pham, V.A.B.,Vecchioni, S.,Woloszyn, K.,Lu, B.,Zou, Y.,Erkalo, B.,Perren, L.,Rueb, J.,Madnick, J.,Mao, C.,Saito, M.,Ohayon, Y.P.,Jonoska, N.,Sha, R. Engineering tertiary chirality in helical biopolymers. Proc.Natl.Acad.Sci.USA 2024 121 0 0 8SJV 38684000 [4T24] Self-assembling left-handed tensegrity triangle with 24 interjunction base pairs and R3 symmetry 2023-04-18 2024-04-24 Janowski, J.,Pham, V.A.B.,Vecchioni, S.,Woloszyn, K.,Lu, B.,Zou, Y.,Erkalo, B.,Perren, L.,Rueb, J.,Madnick, J.,Mao, C.,Saito, M.,Ohayon, Y.P.,Jonoska, N.,Sha, R. Engineering tertiary chirality in helical biopolymers. 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Proc.Natl.Acad.Sci.USA 2024 121 0 0 8VXD 38628796 Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 7 2024-02-04 2024-05-08 McCarver, S.,Hanna, L.,Samant, A.,Thompson, A.A.,Seierstad, M.,Saha, A.,Wu, D.,Lord, B.,Sutton, S.W.,Shah, V.,Milligan, C.M.,Wennerholm, M.,Shelton, J.,Lebold, T.P.,Shireman, B.T. Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett. 2024 15 486 492 8VXF 38628796 Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 2024-02-04 2024-05-08 McCarver, S.,Hanna, L.,Samant, A.,Thompson, A.A.,Seierstad, M.,Saha, A.,Wu, D.,Lord, B.,Sutton, S.W.,Shah, V.,Milligan, C.M.,Wennerholm, M.,Shelton, J.,Lebold, T.P.,Shireman, B.T. Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. 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J.Med.Chem. 2025 68 2466 2482 9DJT 39541509 Ternary complex structure of Cereblon-DDB1 bound to WIZ(ZF7) and the molecular glue WIZ-5 2024-09-06 2024-11-27 Kerrigan, J.R.,Thomsen, N.M.,Cernijenko, A.,Kochanek, S.E.,Dewhurst, J.,O'Brien, G.,Ware, N.F.,Sanchez, C.C.,Manning, J.R.,Ma, X.,Ornelas, E.,Savage, N.A.,Partridge, J.R.,Patterson, A.W.,Lam, P.,Dales, N.A.,Bonazzi, S.,Borikar, S.,Hinman, A.E.,Ting, P.Y. Discovery and Optimization of First-in-Class Molecular Glue Degraders of the WIZ Transcription Factor for Fetal Hemoglobin Induction to Treat Sickle Cell Disease. J.Med.Chem. 2024 67 20682 20694 9DJX 39541509 Ternary complex structure of Cereblon-DDB1 bound to WIZ(ZF7) and the molecular glue WIZ-6 2024-09-07 2024-11-27 Kerrigan, J.R.,Thomsen, N.M.,Cernijenko, A.,Kochanek, S.E.,Dewhurst, J.,O'Brien, G.,Ware, N.F.,Sanchez, C.C.,Manning, J.R.,Ma, X.,Ornelas, E.,Savage, N.A.,Partridge, J.R.,Patterson, A.W.,Lam, P.,Dales, N.A.,Bonazzi, S.,Borikar, S.,Hinman, A.E.,Ting, P.Y. Discovery and Optimization of First-in-Class Molecular Glue Degraders of the WIZ Transcription Factor for Fetal Hemoglobin Induction to Treat Sickle Cell Disease. J.Med.Chem. 2024 67 20682 20694 9DH2 39582357 Structure of Fab in complex with NKG2D extracellular domain 2024-09-03 2024-12-04 Fallon, D.,Huang, C.S.,Ma, J.,Morgan, C.,Zhou, Z.S. Agonistic anti-NKG2D antibody structure reveals unique stoichiometry and epitope compared to natural ligands. Mabs 2024 16 2433121 2433121 8TUF Crystal structure of human norovirus RNA-dependent RNA-polymerase 2023-08-16 2024-12-18 Prasad, B.V.V.,Kaundal, S.,Sankaran, B. Crystal structure of human norovirus RNA-dependent RNA-polymerase To Be Published 0 0 0 0 8UP4 40199722 Crystal structure of Lsd18 (a flavin-dependent monooxygenase) 2023-10-20 2024-12-18 Wang, Q.,Deng, Y.,Viera, D.,Liu, X.,Liu, N.,Hu, Y.,Hu, X.,Wei, H.,Zhou, Q.,Lan, T.,He, W.,Chen, X.,Kim, C.Y. Structural Basis of Sequential Enantioselective Epoxidation by a Flavin-Dependent Monooxygenase in Lasalocid A Biosynthesis. Angew.Chem.Int.Ed.Engl. 2025 64 0 0 9CZT 39651809 HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 6 2024-08-05 2024-12-18 Gallego, R.A.,Cho-Schultz, S.,Del Bel, M.,Dechert-Schmitt, A.M.,Donaldson, J.S.,He, M.,Jalaie, M.,Kania, R.,Matthews, J.,McTigue, M.,Tuttle, J.B.,Risley, H.,Zhou, D.,Zhou, R.,Ahmad, O.K.,Bernier, L.,Berritt, S.,Braganza, J.,Chen, Z.,Cianfrogna, J.A.,Collins, M.,Costa Jones, C.,Cronin, C.N.,Davis, C.,Dress, K.,Edwards, M.,Farrell, W.,France, S.P.,Grable, N.,Johnson, E.,Johnson, T.W.,Jones, R.,Knauber, T.,Lafontaine, J.,Loach, R.P.,Maestre, M.,Miller, N.,Moen, M.,Monfette, S.,Morse, P.,Nager, A.R.,Niosi, M.,Richardson, P.,Rohner, A.K.,Sach, N.W.,Timofeevski, S.,Tucker, J.W.,Vetelino, B.,Zhang, L.,Nair, S.K. Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem. 2024 67 22002 22038 9CZU 39651809 HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9 2024-08-05 2024-12-18 Gallego, R.A.,Cho-Schultz, S.,Del Bel, M.,Dechert-Schmitt, A.M.,Donaldson, J.S.,He, M.,Jalaie, M.,Kania, R.,Matthews, J.,McTigue, M.,Tuttle, J.B.,Risley, H.,Zhou, D.,Zhou, R.,Ahmad, O.K.,Bernier, L.,Berritt, S.,Braganza, J.,Chen, Z.,Cianfrogna, J.A.,Collins, M.,Costa Jones, C.,Cronin, C.N.,Davis, C.,Dress, K.,Edwards, M.,Farrell, W.,France, S.P.,Grable, N.,Johnson, E.,Johnson, T.W.,Jones, R.,Knauber, T.,Lafontaine, J.,Loach, R.P.,Maestre, M.,Miller, N.,Moen, M.,Monfette, S.,Morse, P.,Nager, A.R.,Niosi, M.,Richardson, P.,Rohner, A.K.,Sach, N.W.,Timofeevski, S.,Tucker, J.W.,Vetelino, B.,Zhang, L.,Nair, S.K. Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem. 2024 67 22002 22038 9CZW 39651809 HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 13 2024-08-05 2024-12-18 Gallego, R.A.,Cho-Schultz, S.,Del Bel, M.,Dechert-Schmitt, A.M.,Donaldson, J.S.,He, M.,Jalaie, M.,Kania, R.,Matthews, J.,McTigue, M.,Tuttle, J.B.,Risley, H.,Zhou, D.,Zhou, R.,Ahmad, O.K.,Bernier, L.,Berritt, S.,Braganza, J.,Chen, Z.,Cianfrogna, J.A.,Collins, M.,Costa Jones, C.,Cronin, C.N.,Davis, C.,Dress, K.,Edwards, M.,Farrell, W.,France, S.P.,Grable, N.,Johnson, E.,Johnson, T.W.,Jones, R.,Knauber, T.,Lafontaine, J.,Loach, R.P.,Maestre, M.,Miller, N.,Moen, M.,Monfette, S.,Morse, P.,Nager, A.R.,Niosi, M.,Richardson, P.,Rohner, A.K.,Sach, N.W.,Timofeevski, S.,Tucker, J.W.,Vetelino, B.,Zhang, L.,Nair, S.K. Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem. 2024 67 22002 22038 9CZX 39651809 HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21 2024-08-05 2024-12-18 Gallego, R.A.,Cho-Schultz, S.,Del Bel, M.,Dechert-Schmitt, A.M.,Donaldson, J.S.,He, M.,Jalaie, M.,Kania, R.,Matthews, J.,McTigue, M.,Tuttle, J.B.,Risley, H.,Zhou, D.,Zhou, R.,Ahmad, O.K.,Bernier, L.,Berritt, S.,Braganza, J.,Chen, Z.,Cianfrogna, J.A.,Collins, M.,Costa Jones, C.,Cronin, C.N.,Davis, C.,Dress, K.,Edwards, M.,Farrell, W.,France, S.P.,Grable, N.,Johnson, E.,Johnson, T.W.,Jones, R.,Knauber, T.,Lafontaine, J.,Loach, R.P.,Maestre, M.,Miller, N.,Moen, M.,Monfette, S.,Morse, P.,Nager, A.R.,Niosi, M.,Richardson, P.,Rohner, A.K.,Sach, N.W.,Timofeevski, S.,Tucker, J.W.,Vetelino, B.,Zhang, L.,Nair, S.K. Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem. 2024 67 22002 22038 9D00 39651809 HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53 2024-08-05 2024-12-18 Gallego, R.A.,Cho-Schultz, S.,Del Bel, M.,Dechert-Schmitt, A.M.,Donaldson, J.S.,He, M.,Jalaie, M.,Kania, R.,Matthews, J.,McTigue, M.,Tuttle, J.B.,Risley, H.,Zhou, D.,Zhou, R.,Ahmad, O.K.,Bernier, L.,Berritt, S.,Braganza, J.,Chen, Z.,Cianfrogna, J.A.,Collins, M.,Costa Jones, C.,Cronin, C.N.,Davis, C.,Dress, K.,Edwards, M.,Farrell, W.,France, S.P.,Grable, N.,Johnson, E.,Johnson, T.W.,Jones, R.,Knauber, T.,Lafontaine, J.,Loach, R.P.,Maestre, M.,Miller, N.,Moen, M.,Monfette, S.,Morse, P.,Nager, A.R.,Niosi, M.,Richardson, P.,Rohner, A.K.,Sach, N.W.,Timofeevski, S.,Tucker, J.W.,Vetelino, B.,Zhang, L.,Nair, S.K. Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem. 2024 67 22002 22038 8V5H 39499084 Crystal structure of MASTL Kinase domain in complex with an inhibitor 2023-11-30 2025-01-22 Gallego, R.A.,Scales, S.,Toledo, C.,Auth, M.,Bernier, L.,Berry, M.,Brun, S.,Chung, L.,Davis, C.,Diehl, W.,Dress, K.,Eisele, K.,Elleraas, J.,Ewanicki, J.,Fobian, Y.,Greasley, S.,Greenwald, E.C.,Johnson, T.W.,Khamphavong, P.,Lafontaine, J.,Li, J.,Linton, A.,Maestre, M.,Miller, N.,Murtaza, A.,Patman, R.L.,Quinlan, C.L.,Ramms, D.J.,Richardson, P.,Sach, N.,Salomon-Ferrer, R.,Silva, F.,Timofeevski, S.,Tran, P.,Tran-Dube, M.,Wang, F.,Wang, W.,Wythes, M.,Yang, S.,Zou, A.,VanArsdale, T.,McAlpine, I. Discovery of Highly Selective Inhibitors of Microtubule-Associated Serine/Threonine Kinase-like (MASTL). J.Med.Chem. 2024 67 19234 19246 8V5I 39499084 Crystal structure of MAP4K4 in complex with an inhibitor 2023-11-30 2025-01-22 Gallego, R.A.,Scales, S.,Toledo, C.,Auth, M.,Bernier, L.,Berry, M.,Brun, S.,Chung, L.,Davis, C.,Diehl, W.,Dress, K.,Eisele, K.,Elleraas, J.,Ewanicki, J.,Fobian, Y.,Greasley, S.,Greenwald, E.C.,Johnson, T.W.,Khamphavong, P.,Lafontaine, J.,Li, J.,Linton, A.,Maestre, M.,Miller, N.,Murtaza, A.,Patman, R.L.,Quinlan, C.L.,Ramms, D.J.,Richardson, P.,Sach, N.,Salomon-Ferrer, R.,Silva, F.,Timofeevski, S.,Tran, P.,Tran-Dube, M.,Wang, F.,Wang, W.,Wythes, M.,Yang, S.,Zou, A.,VanArsdale, T.,McAlpine, I. Discovery of Highly Selective Inhibitors of Microtubule-Associated Serine/Threonine Kinase-like (MASTL). J.Med.Chem. 2024 67 19234 19246 9E5D 39772605 Discovery of an Orally Biovailable KRAS G12D Inhibitor 2024-10-28 2025-01-22 Ye, Q.,Shvartsbart, A.,Li, Z.,Gan, P.,Policarpo, R.L.,Qi, C.,Roach, J.J.,Zhu, W.,McCammant, M.S.,Hu, B.,Li, G.,Yin, H.,Carlsen, P.,Hoang, G.,Zhao, L.,Susick, R.,Zhang, F.,Lai, C.T.,Allali Hassani, A.,Epling, L.B.,Gallion, A.,Kurzeja-Lipinski, K.,Gallagher, K.,Roman, V.,Farren, M.R.,Kong, W.,Deller, M.C.,Zhang, G.,Covington, M.,Diamond, S.,Kim, S.,Yao, W.,Sokolsky, A.,Wang, X. Discovery of INCB159020, an Orally Bioavailable KRAS G12D Inhibitor. J.Med.Chem. 2025 68 1924 1939 9DOJ 39745425 Influenza A virus polymerase PA subunit endonuclease domain bound to inhibitor Compound 19a 2024-09-19 2025-01-29 Zhang, Y.,Sun, C.,Guo, L.,Zhao, K.,Bennett, F.,Lam, Y.H.,Gao, Q.,Ruhl, K.E.,Pirnot, M.T.,Emmert, M.H.,Hollenstein, K.,Eddins, M.J.,Su, H.P.,Shao, G.,Song, C.,Lo, M.M.,Peng, F.,Qi, J.,Crowley, B.M.,McCauley, J.A.,Price, I.R. Highly Diastereoselective Access to Densely Functionalized Piperidine Cores of Influenza Endonuclease Inhibitors via a Metal-Free S N 1 Approach. J.Org.Chem. 2025 90 1175 1179 8V3J 39970181 Structure-Based Engineering of a Highly Immunogenic, Conformationally Stabilized FimH Antigen for a Urinary Tract Infection Vaccine 2023-11-28 2025-02-05 Silmon de Monerri, N.C.,Che, Y.,Lees, J.A.,Jasti, J.,Wu, H.,Griffor, M.C.,Kodali, S.,Hawkins, J.C.,Lypowy, J.,Ponce, C.,Curley, K.,Esadze, A.,Carcamo, J.,McLellan, T.,Keeney, D.,Illenberger, A.,Matsuka, Y.V.,Shanker, S.,Chorro, L.,Gribenko, A.V.,Han, S.,Anderson, A.S.,Donald, R.G.K. Structure-based design of an immunogenic, conformationally stabilized FimH antigen for a urinary tract infection vaccine. Plos Pathog. 2025 21 0 0 9DQ3 39849917 Crystal structure of engineered Ipilimumab (mipi.4) Fab in complex with human CTLA-4 2024-09-23 2025-02-05 Robison, B.,Diong, S.J.,Kumar, A.,Moon, T.M.,Chang, O.,Chau, B.,Bee, C.,Barman, I.,Rajpal, A.,Korman, A.J.,West, S.,Strop, P.,Lee, P.S. Engineered ipilimumab variants that bind human and mouse CTLA-4. Mabs 2025 17 2451296 2451296 9DQ4 39849917 Crystal structure of engineered Ipilimumab (mipi.4) Fab in complex with mouse CTLA-4 2024-09-23 2025-02-05 Robison, B.,Diong, S.J.,Kumar, A.,Moon, T.M.,Chang, O.,Chau, B.,Bee, C.,Barman, I.,Rajpal, A.,Korman, A.J.,West, S.,Strop, P.,Lee, P.S. Engineered ipilimumab variants that bind human and mouse CTLA-4. Mabs 2025 17 2451296 2451296 9DQ5 39849917 Crystal structure of Anti-CTLA-4 Fab (9D9) in complex with mouse CTLA-4 2024-09-23 2025-02-05 Robison, B.,Diong, S.J.,Kumar, A.,Moon, T.M.,Chang, O.,Chau, B.,Bee, C.,Barman, I.,Rajpal, A.,Korman, A.J.,West, S.,Strop, P.,Lee, P.S. Engineered ipilimumab variants that bind human and mouse CTLA-4. Mabs 2025 17 2451296 2451296 9DZN 39909374 KAT6A MYST domain complexed with a H3K14-CoA bisubstrate inhibitor 2024-10-16 2025-02-19 Sengupta, R.N.,Brodsky, O.,Bingham, P.,Diehl, W.C.,Ferre, R.,Greasley, S.E.,Johnson, E.,Kraus, M.,Lieberman, W.,Meier, J.L.,Paul, T.A.,Maegley, K.A. Modulation of the substrate preference of a MYST acetyltransferase by a scaffold protein. J.Biol.Chem. 2025 301 108262 108262 9MHV 39811121 Monkey TLR7 ectodomain with small molecule agonist 9 2024-12-12 2025-03-05 Poudel, Y.B.,Lo, J.C.,Norris, D.J.,Cox, M.,He, L.,Johnson, W.L.,A M Subbaiah, M.,Mondal, S.,Thangavel, S.,Subramani, L.,Reddy, M.,Jain, S.,Weiss, D.R.,Sivaprakasam, P.,Critton, D.,Mulligan, D.,Xie, C.,Dhar, P.,Li, Y.,Sega, E.,Yamazoe, S.,Gavai, A.V.,Mathur, A.,Zapf, C.W.,Chekler, E.P. Structure-Based Design of Novel TLR7/8 Agonist Payloads Enabling an Immunomodulatory Conjugate Approach. Acs Med.Chem.Lett. 2025 16 80 88 9MHX 39811121 Human TLR8 ectodomain with small molecule agonist 7 2024-12-12 2025-03-05 Poudel, Y.B.,Lo, J.C.,Norris, D.J.,Cox, M.,He, L.,Johnson, W.L.,A M Subbaiah, M.,Mondal, S.,Thangavel, S.,Subramani, L.,Reddy, M.,Jain, S.,Weiss, D.R.,Sivaprakasam, P.,Critton, D.,Mulligan, D.,Xie, C.,Dhar, P.,Li, Y.,Sega, E.,Yamazoe, S.,Gavai, A.V.,Mathur, A.,Zapf, C.W.,Chekler, E.P. Structure-Based Design of Novel TLR7/8 Agonist Payloads Enabling an Immunomodulatory Conjugate Approach. Acs Med.Chem.Lett. 2025 16 80 88 9MHY 39811121 Human TLR8 ectodomain with small molecule agonist 1 2024-12-12 2025-03-05 Poudel, Y.B.,Lo, J.C.,Norris, D.J.,Cox, M.,He, L.,Johnson, W.L.,A M Subbaiah, M.,Mondal, S.,Thangavel, S.,Subramani, L.,Reddy, M.,Jain, S.,Weiss, D.R.,Sivaprakasam, P.,Critton, D.,Mulligan, D.,Xie, C.,Dhar, P.,Li, Y.,Sega, E.,Yamazoe, S.,Gavai, A.V.,Mathur, A.,Zapf, C.W.,Chekler, E.P. Structure-Based Design of Novel TLR7/8 Agonist Payloads Enabling an Immunomodulatory Conjugate Approach. Acs Med.Chem.Lett. 2025 16 80 88 9MUM 39960408 Crystal structure of GluN1/GluN2A ligand-binding domain in complex with Compound 11, Glycine and Glutamate 2025-01-14 2025-03-05 Bischoff, F.P.,Van Brandt, S.,Viellevoye, M.,De Cleyn, M.,Surkyn, M.,Carbajo, R.J.,Dominguez Blanco, M.,Wroblowski, B.,Karpowich, N.K.,Steele, R.A.,Schalk-Hihi, C.,Miller, R.,Duda, D.,Shaffer, P.,Ballentine, S.,Simavorian, S.,Lord, B.,Neff, R.A.,Bonaventure, P.,Gijsen, H.J.M. Design, Synthesis, and Characterization of GluN2A Negative Allosteric Modulators Suitable for In Vivo Exploration. J.Med.Chem. 2025 68 4672 4693 9AVM Crystal Structure of CARD9 coiled-coil K156-K214 2024-03-04 2025-03-12 Raymond, D.D. Human genetics guides the discovery of novel CARD9 inhibitors with anti-inflammatory activity in vitro as well as in vivo To be published 0 0 0 0 9AVN Crystal Structure of CARD9 coiled-coil K156-K214 bound to Compound 1 2024-03-04 2025-03-12 Raymond, D.D. Human genetics guides the discovery of novel CARD9 inhibitors with anti-inflammatory activity in vitro as well as in vivo To be published 0 0 0 0 8VDV pcsk9 in complex with inhibitor 2023-12-18 2025-03-26 Xu, M.,Xu, M. PCSK9 in complex with inhibitor To Be Published 0 0 0 0 9B81 39251618 Crystal structure of wild type IDH1 bound to compound 4 2024-03-28 2025-03-26 McCoy, M.A.,Lu, J.,Richard Miller, F.,Soisson, S.M.,Lam, M.H.,Fischer, C. Biostructural, biochemical and biophysical studies of mutant IDH1. Nat Commun 2024 15 7877 7877 9CO5 40059881 Crystal Structure of Macrocycle mediated complex of FKBP12 and MAPRE1 2024-07-16 2025-03-26 Salcius, M.,Tutter, A.,Fouche, M.,Koc, H.,King, D.,Dhembi, A.,Golosov, A.,Jahnke, W.,Henry, C.,Argoti, D.,Jia, W.,Pedro, L.,Connor, L.,Piechon, P.,Fabbiani, F.,Denay, R.,Sager, E.,Kuehnoel, J.,Lozach, M.A.,Lima, F.,Vitrey, A.,Chen, S.Y.,Michaud, G.,Roth, H.J. Identification and characterization of ternary complexes consisting of FKBP12, MAPRE1 and macrocyclic molecular glues. Rsc Chem Biol 2025 6 788 799 9CSK 40068598 Crystal structure of CDK4 cyclin D1 in complex with atirmociclib 2024-07-24 2025-03-26 Palmer, C.L.,Boras, B.,Pascual, B.,Li, N.,Li, D.,Garza, S.,Huser, N.,Yuan, J.T.,Cianfrogna, J.A.,Sung, T.,McMillan, E.,Wei, N.,Carmody, J.,Kang, A.N.,Darensburg, S.,Dodd, T.,Oakley, J.V.,Solowiej, J.,Nguyen, L.,Orr, S.T.M.,Chen, P.,Johnson, E.,Yu, X.,Diehl, W.C.,Gallego, G.M.,Jalaie, M.,Ferre, R.A.,Cho-Schultz, S.,Shen, H.,Deal, J.G.,Zhang, Q.,Baffi, T.R.,Xu, M.,Roh, W.,Lapira-Miller, J.,Goudeau, J.,Yu, Y.,Gupta, R.,Kim, K.,Dann, S.G.,Kan, Z.,Kath, J.C.,Nair, S.K.,Miller, N.,Murray, B.W.,Nager, A.R.,Quinlan, C.,Petroski, M.D.,Zhang, C.,Sacaan, A.,VanArsdale, T.,Anders, L. CDK4 selective inhibition improves preclinical anti-tumor efficacy and safety. Cancer Cell 2025 43 464 0 9D8U 40068598 Crystal structure of CDK6 in complex with atirmociclib 2024-08-20 2025-03-26 Palmer, C.L.,Boras, B.,Pascual, B.,Li, N.,Li, D.,Garza, S.,Huser, N.,Yuan, J.T.,Cianfrogna, J.A.,Sung, T.,McMillan, E.,Wei, N.,Carmody, J.,Kang, A.N.,Darensburg, S.,Dodd, T.,Oakley, J.V.,Solowiej, J.,Nguyen, L.,Orr, S.T.M.,Chen, P.,Johnson, E.,Yu, X.,Diehl, W.C.,Gallego, G.M.,Jalaie, M.,Ferre, R.A.,Cho-Schultz, S.,Shen, H.,Deal, J.G.,Zhang, Q.,Baffi, T.R.,Xu, M.,Roh, W.,Lapira-Miller, J.,Goudeau, J.,Yu, Y.,Gupta, R.,Kim, K.,Dann, S.G.,Kan, Z.,Kath, J.C.,Nair, S.K.,Miller, N.,Murray, B.W.,Nager, A.R.,Quinlan, C.,Petroski, M.D.,Zhang, C.,Sacaan, A.,VanArsdale, T.,Anders, L. CDK4 selective inhibition improves preclinical anti-tumor efficacy and safety. Cancer Cell 2025 43 464 0 9DCW 40059881 FKBP1a (FKBP12) co-crystal structure with macrocycle molecular glue 2024-08-27 2025-03-26 Salcius, M.,Tutter, A.,Fouche, M.,Koc, H.,King, D.,Dhembi, A.,Golosov, A.,Jahnke, W.,Henry, C.,Argoti, D.,Jia, W.,Pedro, L.,Connor, L.,Piechon, P.,Fabbiani, F.,Denay, R.,Sager, E.,Kuehnoel, J.,Lozach, M.A.,Lima, F.,Vitrey, A.,Chen, S.Y.,Michaud, G.,Roth, H.J. Identification and characterization of ternary complexes consisting of FKBP12, MAPRE1 and macrocyclic molecular glues. Rsc Chem Biol 2025 6 788 799 9NC5 [4,14,11-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,14,11) base pairs and 2 nt sticky ends 2025-02-14 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NC7 [0,14,15-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,14,15) base pairs and 2 nt sticky ends 2025-02-14 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NCH [6,7,6,P-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (6,7,6) base pairs, 2 nt sticky ends, and 5' phosphates 2025-02-16 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NCI [5,7,7,P-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (5,7,7) base pairs, 2 nt sticky ends, and 5' phosphates 2025-02-16 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9ND4 [0,8,11-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,8,11) base pairs and 2 nt sticky ends 2025-02-17 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDE [4,7,9P-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,7,9) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-18 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDF [5,8,7,P-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (5,8,7) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-18 2025-03-26 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9BTN 40335703 Structure of human SHOC2 in complex with a cyclic peptide 2024-05-15 2025-04-02 Hauseman, Z.J.,Stauffer, F.,Beyer, K.S.,Molle, S.,Cavicchioli, E.,Marchand, J.R.,Fodor, M.,Viscomi, J.,Dhembi, A.,Katz, S.,Faggion, B.,Lanter, M.,Kerr, G.,Schildknecht, D.,Handl, C.,Maddalo, D.,Pissot Soldermann, C.,Brady, J.,Shrestha, O.,Nguyen, Z.,Leder, L.,Cremosnik, G.,Lopez Romero, S.,Hassiepen, U.,Stams, T.,Linder, M.,Galli, G.G.,Guthy, D.A.,King, D.A.,Maira, S.M.,Thoma, C.R.,Ehmke, V.,Tordella, L. Targeting the SHOC2-RAS interaction in RAS-mutant cancers. Nature 2025 642 232 241 9BTP 40335703 Structure of human SHOC2 in complex with a small molecule inhibitor (S)-5 2024-05-15 2025-04-02 Hauseman, Z.J.,Stauffer, F.,Beyer, K.S.,Molle, S.,Cavicchioli, E.,Marchand, J.R.,Fodor, M.,Viscomi, J.,Dhembi, A.,Katz, S.,Faggion, B.,Lanter, M.,Kerr, G.,Schildknecht, D.,Handl, C.,Maddalo, D.,Pissot Soldermann, C.,Brady, J.,Shrestha, O.,Nguyen, Z.,Leder, L.,Cremosnik, G.,Lopez Romero, S.,Hassiepen, U.,Stams, T.,Linder, M.,Galli, G.G.,Guthy, D.A.,King, D.A.,Maira, S.M.,Thoma, C.R.,Ehmke, V.,Tordella, L. Targeting the SHOC2-RAS interaction in RAS-mutant cancers. Nature 2025 642 232 241 9DRK 39823202 Crystal structure of Mycobacterium tuberculosis biotin protein ligase in complex with Bio-1 2024-09-25 2025-04-09 Liu, Q.,Engelhart, C.A.,Wallach, J.B.,Tiwari, D.,Ge, P.,Manna, A.,Panda, S.,McCue, W.M.,Wong, T.Y.,Sharma, S.,Jayasinghe, Y.P.,Fuller, J.,Ronning, D.R.,Bockman, M.R.,Cheung, A.,Dartois, V.,Zimmerman, M.D.,Schnappinger, D.,Aldrich, C.C. Metabolically Stable Adenylation Inhibitors of Biotin Protein Ligase as Antibacterial Agents. J.Med.Chem. 2025 68 3065 3087 9DRN 39823202 Crystal structure of Mycobacterium tuberculosis biotin protein ligase in complex with Bio-4 2024-09-25 2025-04-09 Liu, Q.,Engelhart, C.A.,Wallach, J.B.,Tiwari, D.,Ge, P.,Manna, A.,Panda, S.,McCue, W.M.,Wong, T.Y.,Sharma, S.,Jayasinghe, Y.P.,Fuller, J.,Ronning, D.R.,Bockman, M.R.,Cheung, A.,Dartois, V.,Zimmerman, M.D.,Schnappinger, D.,Aldrich, C.C. Metabolically Stable Adenylation Inhibitors of Biotin Protein Ligase as Antibacterial Agents. J.Med.Chem. 2025 68 3065 3087 9NC4 [2,8,9-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (2,8,9) base pairs and 2 nt sticky ends 2025-02-14 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NCM [4,7,9-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,7,9) base pairs and 1 nt sticky ends 2025-02-16 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NCP [3,8,8-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (3,8,8) base pairs and 2 nt sticky ends 2025-02-17 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9ND2 [1,8,10-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (1,8,10) base pairs and 2 nt sticky ends 2025-02-17 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDB [4,7,8-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,7,8) base pairs and 2 nt sticky ends 2025-02-18 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDI [3,8,9,P-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (3,8,9) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-18 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDK [2,8,10,P-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (2,8,10) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-18 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDN [0,8,11,P-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,8,11) base pairs, 2 nt sticky ends, and 5' phosphates 2025-02-18 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDO [2,8,9,P-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (2,8,9) base pairs, 2 nt sticky ends, and 5' phosphates 2025-02-18 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NE3 [1,8,10,P-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (1,8,10) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-19 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NEW [1,8,11-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (1,8,11) base pairs and 1 nt sticky ends 2025-02-20 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NEX [2,8,10-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (2,8,10) base pairs and 1 nt sticky ends 2025-02-20 2025-04-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NFG [4,8,8-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,8,8) base pairs and 1 nt sticky ends 2025-02-21 2025-04-09 Abi Rizk, J.,Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NFO [6,7,7-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (6,7,7) base pairs and 1 nt sticky ends 2025-02-21 2025-04-09 Abi Rizk, J.,Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangle To Be Published 0 0 0 0 9DTZ SARS-CoV-2 Mpro in complex with compound 5 2024-10-02 2025-04-30 Padmanabha Das, K.M.,Chen, J.,Charifson, P.S.,Green, J.,Tang, H.,Panchal, S.,Pu, F.,Korepanova, A.,Afanador, G.,Stojkovic, V.,Nocek, B.,Bigelow, L.,Stubbs, S.,Davey, R.A.,DeGoey, D.A.,Arthanari, H.,Namchuk, M.N. Inhibition of Dimeric SARS-CoV-2 Mpro by Aldehyde and Nitrilebased Inhibitors Displays Positive Cooperativity and a Mixture of Covalent and Non-covalent Binding. To Be Published 0 0 0 0 9DU2 SARS-CoV-2 Mpro in complex with compound 7 2024-10-02 2025-04-30 Padmanabha Das, K.M.,Chen, J.,Charifson, P.S.,Green, J.,Tang, H.,Panchal, S.,Pu, F.,Korepanova, A.,Afanador, G.,Stojkovic, V.,Nocek, B.,Bigelow, L.,Stubbs, S.,Davey, R.A.,DeGoey, D.A.,Arthanari, H.,Namchuk, M.N. Inhibition of Dimeric SARS-CoV-2 Mpro by Aldehyde and Nitrilebased Inhibitors Displays Positive Cooperativity and a Mixture of Covalent and Non-covalent Binding. To Be Published 0 0 0 0 9DU3 SARS-CoV-2 Mpro in complex with compound 1 2024-10-02 2025-04-30 Padmanabha Das, K.M.,Chen, J.,Charifson, P.S.,Green, J.,Tang, H.,Panchal, S.,Pu, F.,Korepanova, A.,Afanador, G.,Stojkovic, V.,Nocek, B.,Bigelow, L.,Stubbs, S.,Davey, R.A.,DeGoey, D.A.,Arthanari, H.,Namchuk, M.N. Inhibition of Dimeric SARS-CoV-2 Mpro by Aldehyde and Nitrilebased Inhibitors Displays Positive Cooperativity and a Mixture of Covalent and Non-covalent Binding. To Be Published 0 0 0 0 9DU4 SARS-CoV-2 Mpro in complex with compound 3 2024-10-02 2025-04-30 Padmanabha Das, K.M.,Chen, J.,Charifson, P.S.,Green, J.,Tang, H.,Panchal, S.,Pu, F.,Korepanova, A.,Afanador, G.,Stojkovic, V.,Nocek, B.,Bigelow, L.,Stubbs, S.,Davey, R.A.,DeGoey, D.A.,Arthanari, H.,Namchuk, M.N. Inhibition of Dimeric SARS-CoV-2 Mpro by Aldehyde and Nitrilebased Inhibitors Displays Positive Cooperativity and a Mixture of Covalent and Non-covalent Binding. To Be Published 0 0 0 0 9NPV [4,8,7-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,8,7) base pairs and 2 nt sticky ends 2025-03-11 2025-04-30 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NQA [0,9,10-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,9,10) base pairs and 2 nt sticky ends containing a semi-junction 2025-03-12 2025-04-30 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NQT [3,5,11-2] Shifted DNA assembly with an aspect ratio of (3,5,11) base pairs and 2 nt sticky ends 2025-03-13 2025-04-30 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 8VTE Co-structure of the Fab of the anti-TIGIT Vibostolimab antibody with its antigen 2024-01-26 2025-05-28 Fischmann, T.O.,Malashock, D.,Wang, H.,Grein, J.,Bahmanjah, S.,Ban, D.,Chien, E.,Hsieh, M.,Mayhood, T.,Yuan, J.,Beaumont, M.,Baker, J.,McCoy, M.A.,Wilson, D.,Williams, S.M.G.,Blumenschein, W.,Fayadat-Dilman, L.,Seghezzi, W.,Keenan, T.,Han, J.-H. Pharmacological and structural characterization of vibostolimab, a novel anti-human TIGIT blocking antibody for cancer immunotherapy To Be Published 0 0 0 0 9DOL 40379660 Potent inhibition of the protein arginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site 2024-09-19 2025-05-28 Dakin, L.A.,Xing, L.,Hall, J.,Ding, W.,Vajdos, F.F.,Pelker, J.W.,Ramsey, S.,Balbo, P.,Sahasrabudhe, P.V.,Banker, M.E.,Choi, W.Y.,Wright, S.W.,Chang, J.S.,Curto, J.M.,Davoren, J.E.,Drozda, S.E.,Fennell, K.F.,Futatsugi, K.,Kortum, S.,Lee, K.L.,Liu, S.,Lovering, F.,Nicki, J.A.,Trujillo, J.I.,Vincent, F.,Schnute, M.E. Inhibiting peptidylarginine deiminases (PAD1-4) by targeting a Ca 2+ dependent allosteric binding site. Nat Commun 2025 16 4579 4579 9DOP 40379660 Inhibiting peptidylarginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site 2024-09-19 2025-05-28 Dakin, L.A.,Xing, L.,Hall, J.,Ding, W.,Vajdos, F.F.,Pelker, J.W.,Ramsey, S.,Balbo, P.,Sahasrabudhe, P.V.,Banker, M.E.,Choi, W.Y.,Wright, S.W.,Chang, J.S.,Curto, J.M.,Davoren, J.E.,Drozda, S.E.,Fennell, K.F.,Futatsugi, K.,Kortum, S.,Lee, K.L.,Liu, S.,Lovering, F.,Nicki, J.A.,Trujillo, J.I.,Vincent, F.,Schnute, M.E. Inhibiting peptidylarginine deiminases (PAD1-4) by targeting a Ca 2+ dependent allosteric binding site. Nat Commun 2025 16 4579 4579 9DPZ 40379660 Potent inhibition of the protein arginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site 2024-09-23 2025-05-28 Dakin, L.A.,Xing, L.,Hall, J.,Ding, W.,Vajdos, F.F.,Pelker, J.W.,Ramsey, S.,Balbo, P.,Sahasrabudhe, P.V.,Banker, M.E.,Choi, W.Y.,Wright, S.W.,Chang, J.S.,Curto, J.M.,Davoren, J.E.,Drozda, S.E.,Fennell, K.F.,Futatsugi, K.,Kortum, S.,Lee, K.L.,Liu, S.,Lovering, F.,Nicki, J.A.,Trujillo, J.I.,Vincent, F.,Schnute, M.E. Inhibiting peptidylarginine deiminases (PAD1-4) by targeting a Ca 2+ dependent allosteric binding site. Nat Commun 2025 16 4579 4579 9O8B [5,8,6,P-2] Shifted tensegrity triangle with an (arm, center, arm) distribution of (5, 8, 6) base pairs, 2 nt sticky ends, and 5' phosphates 2025-04-15 2025-05-28 Abi Rizk, J.,Vecchioni, S.,Horvath, A.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9O8I [3,8,8,P-2] Shifted tensegrity triangle with an (arm, center, arm) distribution of (3, 8, 8) base pairs, 2 nt sticky ends, and 5' phosphates 2025-04-16 2025-05-28 Abi Rizk, J.,Vecchioni, S.,Horvath, A.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9O8K [6,8,5] Shifted tensegrity triangle with an (arm, center, arm) distribution of (6, 8, 5) base pairs, 2 nt sticky ends 2025-04-16 2025-05-28 Abi Rizk, J.,Vecchioni, S.,Horvath, A.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9OM8 Crystal structure of PprA S-F filament from Deinococcus radiodurans 2025-05-13 2025-05-28 Szabla, R.,Junop, M.S. Self-assembly of PprA from D.radiodurans To Be Published 0 0 0 0 9NBV [5,7,8-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (5,7,8) base pairs and 1 nt sticky ends 2025-02-14 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NBZ [5,7,7-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (5,7,7) base pairs and 2 nt sticky ends 2025-02-14 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDC [3,14,12-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (3,14,12) base pairs and 2 nt sticky ends 2025-02-18 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NDH [4,8,8,P-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,8,8) base pairs, 1 nt sticky ends, and 5' phosphates 2025-02-18 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NJX [0,7,12-->14] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,7,12) base pairs and 2 nt sticky ends containing a semi-junction that becomes left-handed 2025-02-28 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NK5 [0,7,12-->14] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,7,12) base pairs and 2 nt sticky ends containing a semi-junction that becomes left-handed 2025-02-28 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NKA [-1,8,12-->14] Shifted tensegrity triangle with an (arm,center,arm) distribution of (-1,8,12) base pairs and 2 nt sticky ends containing a semi-junction that becomes left-handed 2025-02-28 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NLL [0,7,13-->14] Shifted tensegrity triangle with an (arm,center,arm) distribution of (0,7,13) base pairs and 1 nt sticky ends containing a semi-junction that becomes left-handed 2025-03-03 2025-06-11 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9CUA Human STING G230A/R293Q variant bound to cGAMP 2024-07-26 2025-06-18 Xie, T.,Ruzanov, M.,Critton, D.A.,Marselis, L.,Naglich, J.,Sack, J.S.,Zhang, P.,Xie, C.,Tredup, J.,Stine, L.B.,Messier, C.,Caceres-Cortes, J.,Mueller, L.,Dyckman, A.J.,Newitt, J.A.,Wilson, S.C. Orthosteric STING inhibition elucidates molecular correction of SAVI STING To Be Published 0 0 0 0 9CUC Human STING G230A/R293Q variant bound to THIQi 2024-07-26 2025-06-18 Xie, T.,Ruzanov, M.,Critton, D.A.,Merselis, L.,Naglich, J.,Sack, J.S.,Zhang, P.,Xie, C.,Tredup, J.,Stine, L.B.,Messier, C.,Caceres-Cortes, J.,Mueller, L.,Dyckman, A.J.,Newitt, J.A.,Wilson, S.C. Orthosteric STING inhibition elucidates molecular correction of SAVI STING To Be Published 0 0 0 0 9CUD Human STING G230A/R293Q variant bound to diABZI-i 2024-07-26 2025-06-18 Xie, T.,Ruzanov, M.,Critton, D.A.,Merselis, L.,Naglich, J.,Sack, J.S.,Zhang, P.,Xie, C.,Tredup, J.,Stine, L.B.,Messier, C.,Caceres-Cortes, J.,Mueller, L.,Dyckman, A.J.,Newitt, J.A.,Wilson, S.C. Orthosteric STING inhibition elucidates molecular correction of SAVI STING To Be Published 0 0 0 0 9CUE Human STING H232R variant bound to ABZI 2024-07-26 2025-06-18 Xie, T.,Ruzanov, M.,Critton, D.A.,Merselis, L.,Naglich, J.,Sack, J.S.,Zhang, P.,Xie, C.,Tredup, J.,Stine, L.B.,Messier, C.,Caceres-Cortes, J.,Mueller, L.,Dyckman, A.J.,Newitt, J.A.,Wilson, S.C. Orthosteric STING inhibition elucidates molecular correction of SAVI STING To Be Published 0 0 0 0 9NHR 40490679 Crystal structure of structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-25 2025-02-25 2025-06-18 Behm, A.M.,Yao, H.,Eze, E.C.,Alli, S.A.,Baugh, S.D.P.,Ametsetor, E.,Powell, K.M.,Battaile, K.P.,Seibold, S.,Lovell, S.,Bunce, R.A.,Reitz, A.B.,Rivera, M. Inhibitors of the Bacterioferritin Ferredoxin Complex Dysregulate Iron Homeostasis and Kill Acinetobacter baumannii and Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis. 2025 0 0 0 9OG3 40472162 Crystal structure of WRN in complex with compound 4 2025-04-30 2025-06-18 Tong, Y.,Baker, K.A.,Chapman, A.M.,Elsen, N.L.,Fowler, F.,George, M.D.,Gesmundo, N.J.,Hatton, H.,Hickey, M.,Hutchins, C.W.,Jeffries, C.L.,Kelly, A.,Korepanova, A.,Miller, I.R.,Nocek, B.,Panchal, S.C.,Pemberton, O.A.,Qiu, W.,Talaty, N.N.,Hin Tang, H.Y.,Towne, D.,Zhang, M.,Zhao, Y.,Gopalakrishnan, S.M.,Sun, C.,Kort, M.E.,Dart, M.J.,Firestone, A.J. Validation, Key Pharmacophores, and X-ray Cocrystal Structures of Novel Biochemically and Cellularly Active WRN Inhibitors Derived from a DNA-Encoded Library Screen. J.Med.Chem. 2025 68 12434 12456 9OVJ 40335703 Structure of human SHOC2 in complex with a small molecule inhibitor (R)-5 2025-05-30 2025-06-25 Hauseman, Z.J.,Stauffer, F.,Beyer, K.S.,Molle, S.,Cavicchioli, E.,Marchand, J.R.,Fodor, M.,Viscomi, J.,Dhembi, A.,Katz, S.,Faggion, B.,Lanter, M.,Kerr, G.,Schildknecht, D.,Handl, C.,Maddalo, D.,Pissot Soldermann, C.,Brady, J.,Shrestha, O.,Nguyen, Z.,Leder, L.,Cremosnik, G.,Lopez Romero, S.,Hassiepen, U.,Stams, T.,Linder, M.,Galli, G.G.,Guthy, D.A.,King, D.A.,Maira, S.M.,Thoma, C.R.,Ehmke, V.,Tordella, L. Targeting the SHOC2-RAS interaction in RAS-mutant cancers. Nature 2025 642 232 241 8VTD Co-structure of the Fab of the anti-TIGIT Vibostolimab antibody with its antigen 2024-01-26 2025-07-02 Fischmann, T.O.,Malashock, D.,Wang, H.,Grein, J.,Bahmanjah, S.,Ban, D.,Chien, E.,Hsieh, M.,Mayhood, T.,Yuan, J.,Beaumont, M.,Baker, J.,McCoy, M.A.,Wilson, D.,Williams, S.M.G.,Blumenschein, W.,Fayadat-Dilman, L.,Seghezzi, W.,Keenan, T.,Han, J.-H. Pharmacological and structural characterization of vibostolimab, a novel anti-human TIGIT blocking antibody for cancer immunotherapy To Be Published 0 0 0 0 9NOF [7,7,6-1] Shifted tensegrity triangle with an (arm,center,arm) distribution of (7,7,6) base pairs and 1 nt sticky ends, with hexagonal symmetry 2025-03-10 2025-07-02 Abi Rizk, J.,Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0 9NOG [0,6,13-2] Shifted DNA assembly with an aspect ratio of (0,6,13) base pairs and 2 nt sticky ends containing a semi-junction 2025-03-10 2025-07-02 Horvath, A.,Woloszyn, K.,Vecchioni, S.,Ohayon, Y.P.,Sha, R. shifted tensegrity triangles To Be Published 0 0 0 0 9OSM [4,8,7-2] Shifted tensegrity triangle with an (arm,center,arm) distribution of (4,8,7) base pairs and 2 nt sticky ends complexing calcium 2025-05-24 2025-07-09 Horvath, A.,Vecchioni, S.,Woloszyn, K.,Ohayon, Y.P.,Sha, R. Shifted tensegrity triangles To Be Published 0 0 0 0